4-chloro-N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-6-methylpyrimidin-2-amine

C30H30ClFN8O2S — CID 161429252

IUPAC4-chloro-N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-6-methylpyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(C[C@@H]4CCC[C@H](Nc5nc(C)cc(Cl)n5)C4)n3)c3cncnc32)cc1
InChIInChI=1S/C30H30ClFN8O2S/c1-17-7-9-22(10-8-17)43(41,42)40-15-24(23-14-33-16-34-29(23)40)28-36-19(3)27(32)25(38-28)13-20-5-4-6-21(12-20)37-30-35-18(2)11-26(31)39-30/h7-11,14-16,20-21H,4-6,12-13H2,1-3H3,(H,35,37,39)/t20-,21+/m1/s1
InChIKeyOPQKZNHIKZLMBQ-RTWAWAEBSA-N
MW621.14 g/mol
LogP5.85
Rot. Bonds7

About 4-chloro-N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-6-methylpyrimidin-2-amine

4-chloro-N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-6-methylpyrimidin-2-amine (PubChem CID 161429252) has the molecular formula C30H30ClFN8O2S and a molecular weight of 621.14 g/mol. Its IUPAC name is 4-chloro-N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-6-methylpyrimidin-2-amine
PubChem CID161429252
Molecular FormulaC30H30ClFN8O2S
Molecular Weight621.14 g/mol
Exact Mass620.19
IUPAC Name4-chloro-N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-6-methylpyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(C[C@@H]4CCC[C@H](Nc5nc(C)cc(Cl)n5)C4)n3)c3cncnc32)cc1
InChIInChI=1S/C30H30ClFN8O2S/c1-17-7-9-22(10-8-17)43(41,42)40-15-24(23-14-33-16-34-29(23)40)28-36-19(3)27(32)25(38-28)13-20-5-4-6-21(12-20)37-30-35-18(2)11-26(31)39-30/h7-11,14-16,20-21H,4-6,12-13H2,1-3H3,(H,35,37,39)/t20-,21+/m1/s1
InChIKeyOPQKZNHIKZLMBQ-RTWAWAEBSA-N
XLogP5.85
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.14
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-chloro-N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-6-methylpyrimidin-2-amine with MolForge

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Related Compounds

1-(3-Chlorophenyl)sulfonyl-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline
CID 90469114
N-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl]benzenesulphonamide
CID 23652981
3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70648685
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156454
N-[2-chloro-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 141461671
Benzenesulfonamide, N-[2-chloro-5-[3-(4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-fluoro-
CID 145977475
N-[2-chloro-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]-2-fluorobenzenesulfonamide
CID 145966764
N-[2-chloro-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 145973569
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 155531768
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 162653425
6-[5-chloro-3-cyano-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780246
6-(6-chloro-3-cyano-1-cyclobutyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49784853

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-chloro-N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-6-methylpyrimidin-2-amine (CID 161429252) is 4-chloro-N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-6-methylpyrimidin-2-amine is Cc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(C[C@@H]4CCC[C@H](Nc5nc(C)cc(Cl)n5)C4)n3)c3cncnc32)cc1.
What is the InChIKey of 4-chloro-N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-6-methylpyrimidin-2-amine?
The InChIKey is OPQKZNHIKZLMBQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C30H30ClFN8O2S/c1-17-7-9-22(10-8-17)43(41,42)40-15-24(23-14-33-16-34-29(23)40)28-36-19(3)27(32)25(38-28)13-20-5-4-6-21(12-20)37-30-35-18(2)11-26(31)39-30/h7-11,14-16,20-21H,4-6,12-13H2,1-3H3,(H,35,37,39)/t20-,21+/m1/s1.
What are the key properties of 4-chloro-N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-6-methylpyrimidin-2-amine?
4-chloro-N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-6-methylpyrimidin-2-amine has a molecular weight of 621.14 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 161429252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).