[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone

C38H42FN7O5S — CID 158867477

IUPAC[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ncc(F)c(C[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n2)cn3S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C38H42FN7O5S/c1-24-9-13-29(14-10-24)52(48,49)46-22-30(34-36(42-23-43-37(34)46)40-20-27-11-12-28(50-2)19-33(27)51-3)35-41-21-31(39)32(44-35)18-25-7-6-8-26(17-25)38(47)45-15-4-5-16-45/h9-14,19,21-23,25-26H,4-8,15-18,20H2,1-3H3,(H,40,42,43)/t25-,26+/m1/s1
InChIKeyKKKNGLBHBCLIJB-FTJBHMTQSA-N
MW727.86 g/mol
LogP6.17
Rot. Bonds11

About [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone

[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone (PubChem CID 158867477) has the molecular formula C38H42FN7O5S and a molecular weight of 727.86 g/mol. Its IUPAC name is [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone
PubChem CID158867477
Molecular FormulaC38H42FN7O5S
Molecular Weight727.86 g/mol
Exact Mass727.30
IUPAC Name[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ncc(F)c(C[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n2)cn3S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C38H42FN7O5S/c1-24-9-13-29(14-10-24)52(48,49)46-22-30(34-36(42-23-43-37(34)46)40-20-27-11-12-28(50-2)19-33(27)51-3)35-41-21-31(39)32(44-35)18-25-7-6-8-26(17-25)38(47)45-15-4-5-16-45/h9-14,19,21-23,25-26H,4-8,15-18,20H2,1-3H3,(H,40,42,43)/t25-,26+/m1/s1
InChIKeyKKKNGLBHBCLIJB-FTJBHMTQSA-N
XLogP6.17
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.86
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

3-fluoro-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(pyridin-4-ylmethyl)-amino]-benzamide
CID 57731580
N-(3,4-difluorobenzyl)-2-(((5-(7-(phenylsulfonyl)-4-(2,4,6-trimethoxybenzylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)thiophen-2-yl)methyl)amino)nicotinamide
CID 67086298
5-((2-(2,4-dimethoxybenzyl)-1-oxo-7-(1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-dihydropyrrolo[1,2-a]pyrazin-4-yl)methyl)-2-fluorobenzonitrile
CID 67443640
[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-7-(phenylsulfonyl)-2,3,4,7-tetrahydro-1H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-8-yl]acetaldehyde
CID 86705663
(R)-4-(4-((2,4-dimethoxybenzyl)amino)-1-(1-tosyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 90304124
4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90304125
[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 130398355
[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
CID 134386902
3-[[2-[5-Fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 137351784
3-[[5-Fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(4-methoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 137351823
2-[2-[5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-oxo-7H-purin-9-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 140214384
tert-butyl N-[[4-[3-[2-(benzylamino)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]methyl]carbamate
CID 146275045

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone (CID 158867477) is [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone is COc1ccc(CNc2ncnc3c2c(-c2ncc(F)c(C[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n2)cn3S(=O)(=O)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone?
The InChIKey is KKKNGLBHBCLIJB-FTJBHMTQSA-N. The full InChI is InChI=1S/C38H42FN7O5S/c1-24-9-13-29(14-10-24)52(48,49)46-22-30(34-36(42-23-43-37(34)46)40-20-27-11-12-28(50-2)19-33(27)51-3)35-41-21-31(39)32(44-35)18-25-7-6-8-26(17-25)38(47)45-15-4-5-16-45/h9-14,19,21-23,25-26H,4-8,15-18,20H2,1-3H3,(H,40,42,43)/t25-,26+/m1/s1.
What are the key properties of [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone?
[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone has a molecular weight of 727.86 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 158867477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).