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

C65H70ClF6N17O6S2 — CID 159058070

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

7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;hydrochloride (PubChem CID 159058070) has the molecular formula C65H70ClF6N17O6S2 and a molecular weight of 1398.96 g/mol. Its IUPAC name is 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;hydrochloride.

Molecular Properties

• Compound Name: 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;hydrochloride
• PubChem CID: 159058070
• Molecular Formula: C65H70ClF6N17O6S2
• Molecular Weight: 1398.96 g/mol
• Exact Mass: 1397.47
• IUPAC Name: 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;hydrochloride
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5ccc(C(F)(F)F)cc5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1ccc(C(F)(F)F)cc1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
• InChI: InChI=1S/C27H27F3N6O3S.C20H21F3N6O.C18H21N5O2S.ClH/c1-18-4-10-22(11-5-18)40(38,39)36-14-12-23-25(32-17-33-26(23)36)34-21-3-2-13-35(16-21)24(37)15-31-20-8-6-19(7-9-20)27(28,29)30;21-20(22,23)13-3-5-14(6-4-13)25-10-17(30)29-9-1-2-15(11-29)28-19-16-7-8-24-18(16)26-12-27-19;1-13-4-6-15(7-5-13)26(24,25)23-10-8-16-17(20-12-21-18(16)23)22-14-3-2-9-19-11-14;/h4-12,14,17,21,31H,2-3,13,15-16H2,1H3,(H,32,33,34);3-8,12,15,25H,1-2,9-11H2,(H2,24,26,27,28);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);1H/t21-;15-;14-;/m000./s1
• InChIKey: CNVBTUFMKSCRMD-PMALUPIDSA-N
• XLogP: 10.56
• TPSA: 284.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1398.96
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;hydrochloride?

The IUPAC name of 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;hydrochloride (CID 159058070) is 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;hydrochloride.

What is the SMILES notation for 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;hydrochloride?

The canonical SMILES for 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;hydrochloride is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5ccc(C(F)(F)F)cc5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1ccc(C(F)(F)F)cc1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1.

What is the InChIKey of 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;hydrochloride?

The InChIKey is CNVBTUFMKSCRMD-PMALUPIDSA-N. The full InChI is InChI=1S/C27H27F3N6O3S.C20H21F3N6O.C18H21N5O2S.ClH/c1-18-4-10-22(11-5-18)40(38,39)36-14-12-23-25(32-17-33-26(23)36)34-21-3-2-13-35(16-21)24(37)15-31-20-8-6-19(7-9-20)27(28,29)30;21-20(22,23)13-3-5-14(6-4-13)25-10-17(30)29-9-1-2-15(11-29)28-19-16-7-8-24-18(16)26-12-27-19;1-13-4-6-15(7-5-13)26(24,25)23-10-8-16-17(20-12-21-18(16)23)22-14-3-2-9-19-11-14;/h4-12,14,17,21,31H,2-3,13,15-16H2,1H3,(H,32,33,34);3-8,12,15,25H,1-2,9-11H2,(H2,24,26,27,28);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);1H/t21-;15-;14-;/m000./s1.

What are the key properties of 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;hydrochloride?

7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;hydrochloride has a molecular weight of 1398.96 g/mol, XLogP of 10.56, 16 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;hydrochloride is sourced from PubChem (CID 159058070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).