2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one

C37H37N9O — CID 170672791

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(N5CCN(C)CC5)cc4)C3=O)cccc12
InChIInChI=1S/C37H37N9O/c1-23-20-39-37(40-33-19-24(2)44(4)42-33)41-34(23)30-21-38-35-28(30)8-6-10-32(35)46-22-31-27(7-5-9-29(31)36(46)47)25-11-13-26(14-12-25)45-17-15-43(3)16-18-45/h5-14,19-21,38H,15-18,22H2,1-4H3,(H,39,40,41,42)
InChIKeyTVYARLBFZKZXHD-UHFFFAOYSA-N
MW623.76 g/mol
LogP6.30
Rot. Bonds6

About 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one (PubChem CID 170672791) has the molecular formula C37H37N9O and a molecular weight of 623.76 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one
PubChem CID170672791
Molecular FormulaC37H37N9O
Molecular Weight623.76 g/mol
Exact Mass623.31
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(N5CCN(C)CC5)cc4)C3=O)cccc12
InChIInChI=1S/C37H37N9O/c1-23-20-39-37(40-33-19-24(2)44(4)42-33)41-34(23)30-21-38-35-28(30)8-6-10-32(35)46-22-31-27(7-5-9-29(31)36(46)47)25-11-13-26(14-12-25)45-17-15-43(3)16-18-45/h5-14,19-21,38H,15-18,22H2,1-4H3,(H,39,40,41,42)
InChIKeyTVYARLBFZKZXHD-UHFFFAOYSA-N
XLogP6.30
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one with MolForge

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Related Compounds

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CID 11751922
Pimitespib
CID 67501411
6-(6-(4-(2-(2-(Adamantan-1-yl)acetamido)ethyl)piperazin-1-yl)pyridin-3-yl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-1H-indazole-4-carboxamide
CID 139211327
Gsk 343
CID 71268957
Unc1999
CID 72551585
N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599193
N,1-dimethyl-5-[[4-[3-methyl-4-[[(3R)-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
CID 155925936
N,1-dimethyl-5-[[4-[3-methyl-4-[[(3R)-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
CID 155925937
N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-1H-indazole-4-carboxamide
CID 54596764
CID 71451818
CID 71451818
2-[(1S)-1-[[5-(1H-indol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73775800
2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137644947

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one (CID 170672791) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(N5CCN(C)CC5)cc4)C3=O)cccc12.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is TVYARLBFZKZXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N9O/c1-23-20-39-37(40-33-19-24(2)44(4)42-33)41-34(23)30-21-38-35-28(30)8-6-10-32(35)46-22-31-27(7-5-9-29(31)36(46)47)25-11-13-26(14-12-25)45-17-15-43(3)16-18-45/h5-14,19-21,38H,15-18,22H2,1-4H3,(H,39,40,41,42).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 623.76 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 170672791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).