2-[[4-(methanesulfonamido)cyclohexyl]amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide

C31H32N6O3S — CID 67500238

IUPAC2-[[4-(methanesulfonamido)cyclohexyl]amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide
SMILESCc1cn(-c2ccc(C(N)=O)c(NC3CCC(NS(C)(=O)=O)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C31H32N6O3S/c1-19-18-37(31-29(19)25(13-14-33-31)21-15-20-5-3-4-6-27(20)34-17-21)24-11-12-26(30(32)38)28(16-24)35-22-7-9-23(10-8-22)36-41(2,39)40/h3-6,11-18,22-23,35-36H,7-10H2,1-2H3,(H2,32,38)
InChIKeyFMXIVZIWIBPIPB-UHFFFAOYSA-N
MW568.70 g/mol
LogP4.92
Rot. Bonds7

About 2-[[4-(methanesulfonamido)cyclohexyl]amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide

2-[[4-(methanesulfonamido)cyclohexyl]amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide (PubChem CID 67500238) has the molecular formula C31H32N6O3S and a molecular weight of 568.70 g/mol. Its IUPAC name is 2-[[4-(methanesulfonamido)cyclohexyl]amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide.

Molecular Properties

Compound Name2-[[4-(methanesulfonamido)cyclohexyl]amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide
PubChem CID67500238
Molecular FormulaC31H32N6O3S
Molecular Weight568.70 g/mol
Exact Mass568.23
IUPAC Name2-[[4-(methanesulfonamido)cyclohexyl]amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide
SMILESCc1cn(-c2ccc(C(N)=O)c(NC3CCC(NS(C)(=O)=O)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C31H32N6O3S/c1-19-18-37(31-29(19)25(13-14-33-31)21-15-20-5-3-4-6-27(20)34-17-21)24-11-12-26(30(32)38)28(16-24)35-22-7-9-23(10-8-22)36-41(2,39)40/h3-6,11-18,22-23,35-36H,7-10H2,1-2H3,(H2,32,38)
InChIKeyFMXIVZIWIBPIPB-UHFFFAOYSA-N
XLogP4.92
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methanesulfonamido)cyclohexyl]amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide?
The IUPAC name of 2-[[4-(methanesulfonamido)cyclohexyl]amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide (CID 67500238) is 2-[[4-(methanesulfonamido)cyclohexyl]amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide.
What is the SMILES notation for 2-[[4-(methanesulfonamido)cyclohexyl]amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide?
The canonical SMILES for 2-[[4-(methanesulfonamido)cyclohexyl]amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide is Cc1cn(-c2ccc(C(N)=O)c(NC3CCC(NS(C)(=O)=O)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12.
What is the InChIKey of 2-[[4-(methanesulfonamido)cyclohexyl]amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide?
The InChIKey is FMXIVZIWIBPIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3S/c1-19-18-37(31-29(19)25(13-14-33-31)21-15-20-5-3-4-6-27(20)34-17-21)24-11-12-26(30(32)38)28(16-24)35-22-7-9-23(10-8-22)36-41(2,39)40/h3-6,11-18,22-23,35-36H,7-10H2,1-2H3,(H2,32,38).
What are the key properties of 2-[[4-(methanesulfonamido)cyclohexyl]amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide?
2-[[4-(methanesulfonamido)cyclohexyl]amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide has a molecular weight of 568.70 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methanesulfonamido)cyclohexyl]amino]-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzamide is sourced from PubChem (CID 67500238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).