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

C30H31FN8O2S — CID 158938469

IUPACN-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-4-methylpyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(C[C@@H]4CCC[C@H](Nc5nccc(C)n5)C4)n3)c3cncnc32)cc1
InChIInChI=1S/C30H31FN8O2S/c1-18-7-9-23(10-8-18)42(40,41)39-16-25(24-15-32-17-34-29(24)39)28-36-20(3)27(31)26(38-28)14-21-5-4-6-22(13-21)37-30-33-12-11-19(2)35-30/h7-12,15-17,21-22H,4-6,13-14H2,1-3H3,(H,33,35,37)/t21-,22+/m1/s1
InChIKeyJXSBMVNXNNXCLH-YADHBBJMSA-N
MW586.70 g/mol
LogP5.19
Rot. Bonds7

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

N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-4-methylpyrimidin-2-amine (PubChem CID 158938469) has the molecular formula C30H31FN8O2S and a molecular weight of 586.70 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-4-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-4-methylpyrimidin-2-amine
PubChem CID158938469
Molecular FormulaC30H31FN8O2S
Molecular Weight586.70 g/mol
Exact Mass586.23
IUPAC NameN-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-4-methylpyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(C[C@@H]4CCC[C@H](Nc5nccc(C)n5)C4)n3)c3cncnc32)cc1
InChIInChI=1S/C30H31FN8O2S/c1-18-7-9-23(10-8-18)42(40,41)39-16-25(24-15-32-17-34-29(24)39)28-36-20(3)27(31)26(38-28)14-21-5-4-6-22(13-21)37-30-33-12-11-19(2)35-30/h7-12,15-17,21-22H,4-6,13-14H2,1-3H3,(H,33,35,37)/t21-,22+/m1/s1
InChIKeyJXSBMVNXNNXCLH-YADHBBJMSA-N
XLogP5.19
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 158331964
5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 130398343
6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile
CID 86706643
(3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one
CID 158020574
cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine
CID 140961512
tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 129181815
N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 141482248
tert-butyl N-[3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 77385323
ethane;methane;1-[3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one;1-[3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]propan-2-one
CID 161459824
benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine
CID 159190254
ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexyl]methyl]pyrimidine-4-carboxylate
CID 157151958
N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide
CID 140627566

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-4-methylpyrimidin-2-amine?
The IUPAC name of N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-4-methylpyrimidin-2-amine (CID 158938469) is N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-4-methylpyrimidin-2-amine.
What is the SMILES notation for N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-4-methylpyrimidin-2-amine?
The canonical SMILES for N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-4-methylpyrimidin-2-amine is Cc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(C[C@@H]4CCC[C@H](Nc5nccc(C)n5)C4)n3)c3cncnc32)cc1.
What is the InChIKey of N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-4-methylpyrimidin-2-amine?
The InChIKey is JXSBMVNXNNXCLH-YADHBBJMSA-N. The full InChI is InChI=1S/C30H31FN8O2S/c1-18-7-9-23(10-8-18)42(40,41)39-16-25(24-15-32-17-34-29(24)39)28-36-20(3)27(31)26(38-28)14-21-5-4-6-22(13-21)37-30-33-12-11-19(2)35-30/h7-12,15-17,21-22H,4-6,13-14H2,1-3H3,(H,33,35,37)/t21-,22+/m1/s1.
What are the key properties of N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-4-methylpyrimidin-2-amine?
N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-4-methylpyrimidin-2-amine has a molecular weight of 586.70 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-4-methylpyrimidin-2-amine is sourced from PubChem (CID 158938469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).