PubChemLite - 2h-indol-2-one, 3-[[4-amino-5-[(4-chlorophenyl)methyl]-2-pyrimidinyl]amino]-1-[[4-(3-chlorophenyl)-1-piperazinyl]methyl]-1,3-dihydro-5-methyl- (C31H31Cl2N7O)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N(C(=O)C2NC3=NC=C(C(=N3)N)CC4=CC=C(C=C4)Cl)CN5CCN(CC5)C6=CC(=CC=C6)Cl

InChI

InChI=1S/C31H31Cl2N7O/c1-20-5-10-27-26(15-20)28(36-31-35-18-22(29(34)37-31)16-21-6-8-23(32)9-7-21)30(41)40(27)19-38-11-13-39(14-12-38)25-4-2-3-24(33)17-25/h2-10,15,17-18,28H,11-14,16,19H2,1H3,(H3,34,35,36,37)

InChIKey

YEMKHSVBIYWHGU-UHFFFAOYSA-N

Compound name

3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-3H-indol-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	588.20398	243.6
[M+Na]+	610.18592	250.2
[M-H]-	586.18942	251.3
[M+NH4]+	605.23052	242.6
[M+K]+	626.15986	239.1
[M+H-H2O]+	570.19396	227.3
[M+HCOO]-	632.19490	245.2
[M+CH3COO]-	646.21055	246.6
[M+Na-2H]-	608.17137	238.3
[M]+	587.19615	242.6
[M]-	587.19725	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.20398

243.6

[M+Na]+

610.18592

250.2

[M-H]-

586.18942

251.3

[M+NH4]+

605.23052

242.6

[M+K]+

626.15986

239.1

[M+H-H2O]+

570.19396

227.3

[M+HCOO]-

632.19490

245.2

[M+CH3COO]-

646.21055

246.6

[M+Na-2H]-

608.17137

238.3

[M]+

587.19615

242.6

[M]-

587.19725

242.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2h-indol-2-one, 3-[[4-amino-5-[(4-chlorophenyl)methyl]-2-pyrimidinyl]amino]-1-[[4-(3-chlorophenyl)-1-piperazinyl]methyl]-1,3-dihydro-5-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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