N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone

C39H42F4N10O3S — CID 159746273

IUPACN-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCC4)ncnc32)cc1.O=C(CNc1cc(F)cc(C(F)(F)F)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H20F4N6O.C19H22N4O2S/c21-13-6-12(20(22,23)24)7-15(8-13)26-9-17(31)30-5-1-2-14(10-30)29-19-16-3-4-25-18(16)27-11-28-19;1-14-7-9-16(10-8-14)26(24,25)23-12-11-17-18(20-13-21-19(17)23)22-15-5-3-2-4-6-15/h3-4,6-8,11,14,26H,1-2,5,9-10H2,(H2,25,27,28,29);7-13,15H,2-6H2,1H3,(H,20,21,22)/t14-;/m0./s1
InChIKeyNDBRXFNHKHJCLJ-UQKRIMTDSA-N
MW806.89 g/mol
LogP7.35
Rot. Bonds9

About N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone

N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone (PubChem CID 159746273) has the molecular formula C39H42F4N10O3S and a molecular weight of 806.89 g/mol. Its IUPAC name is N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound NameN-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
PubChem CID159746273
Molecular FormulaC39H42F4N10O3S
Molecular Weight806.89 g/mol
Exact Mass806.31
IUPAC NameN-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCC4)ncnc32)cc1.O=C(CNc1cc(F)cc(C(F)(F)F)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H20F4N6O.C19H22N4O2S/c21-13-6-12(20(22,23)24)7-15(8-13)26-9-17(31)30-5-1-2-14(10-30)29-19-16-3-4-25-18(16)27-11-28-19;1-14-7-9-16(10-8-14)26(24,25)23-12-11-17-18(20-13-21-19(17)23)22-15-5-3-2-4-6-15/h3-4,6-8,11,14,26H,1-2,5,9-10H2,(H2,25,27,28,29);7-13,15H,2-6H2,1H3,(H,20,21,22)/t14-;/m0./s1
InChIKeyNDBRXFNHKHJCLJ-UQKRIMTDSA-N
XLogP7.35
TPSA162.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.89
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The IUPAC name of N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone (CID 159746273) is N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The canonical SMILES for N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone is Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCC4)ncnc32)cc1.O=C(CNc1cc(F)cc(C(F)(F)F)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The InChIKey is NDBRXFNHKHJCLJ-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H20F4N6O.C19H22N4O2S/c21-13-6-12(20(22,23)24)7-15(8-13)26-9-17(31)30-5-1-2-14(10-30)29-19-16-3-4-25-18(16)27-11-28-19;1-14-7-9-16(10-8-14)26(24,25)23-12-11-17-18(20-13-21-19(17)23)22-15-5-3-2-4-6-15/h3-4,6-8,11,14,26H,1-2,5,9-10H2,(H2,25,27,28,29);7-13,15H,2-6H2,1H3,(H,20,21,22)/t14-;/m0./s1.
What are the key properties of N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone has a molecular weight of 806.89 g/mol, XLogP of 7.35, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 159746273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).