4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C26H23N7O3S — CID 71244202

IUPAC4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C#N)c3c(NC4CC4)nc(Nc4ccc5c(c4)CCC(=O)N5)nc32)cc1
InChIInChI=1S/C26H23N7O3S/c1-15-2-8-20(9-3-15)37(35,36)33-14-17(13-27)23-24(28-18-5-6-18)31-26(32-25(23)33)29-19-7-10-21-16(12-19)4-11-22(34)30-21/h2-3,7-10,12,14,18H,4-6,11H2,1H3,(H,30,34)(H2,28,29,31,32)
InChIKeyXWOSAWLSPBEESH-UHFFFAOYSA-N
MW513.58 g/mol
LogP4.05
Rot. Bonds6

About 4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 71244202) has the molecular formula C26H23N7O3S and a molecular weight of 513.58 g/mol. Its IUPAC name is 4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID71244202
Molecular FormulaC26H23N7O3S
Molecular Weight513.58 g/mol
Exact Mass513.16
IUPAC Name4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C#N)c3c(NC4CC4)nc(Nc4ccc5c(c4)CCC(=O)N5)nc32)cc1
InChIInChI=1S/C26H23N7O3S/c1-15-2-8-20(9-3-15)37(35,36)33-14-17(13-27)23-24(28-18-5-6-18)31-26(32-25(23)33)29-19-7-10-21-16(12-19)4-11-22(34)30-21/h2-3,7-10,12,14,18H,4-6,11H2,1H3,(H,30,34)(H2,28,29,31,32)
InChIKeyXWOSAWLSPBEESH-UHFFFAOYSA-N
XLogP4.05
TPSA141.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67046818
8-cyclopentyl-7-oxo-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen
CID 155572426
6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 43737988
N-(4-methylphenyl)-1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 122176006
5-[[4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-5-bromopyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 57477121
10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile
CID 67378063
6-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 140936223
6-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 118906125
6-(2-nitroanilino)-3,4-dihydro-1H-quinolin-2-one
CID 170034457
2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 167588746
2-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]benzonitrile
CID 81273879
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate
CID 18148740

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 71244202) is 4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(C#N)c3c(NC4CC4)nc(Nc4ccc5c(c4)CCC(=O)N5)nc32)cc1.
What is the InChIKey of 4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is XWOSAWLSPBEESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O3S/c1-15-2-8-20(9-3-15)37(35,36)33-14-17(13-27)23-24(28-18-5-6-18)31-26(32-25(23)33)29-19-7-10-21-16(12-19)4-11-22(34)30-21/h2-3,7-10,12,14,18H,4-6,11H2,1H3,(H,30,34)(H2,28,29,31,32).
What are the key properties of 4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 513.58 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71244202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).