2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-chloro-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

C66H68Cl2F6N16O6S2 — CID 157227604

About 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-chloro-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-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-chloro-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 (PubChem CID 157227604) has the molecular formula C66H68Cl2F6N16O6S2 and a molecular weight of 1430.40 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-chloro-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.

Molecular Properties

• Compound Name: 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-chloro-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
• PubChem CID: 157227604
• Molecular Formula: C66H68Cl2F6N16O6S2
• Molecular Weight: 1430.40 g/mol
• Exact Mass: 1428.42
• IUPAC Name: 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-chloro-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
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCC4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cc(Cl)cc(C(F)(F)F)c5)C4)ncnc32)cc1.O=C(CNc1cc(Cl)cc(C(F)(F)F)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
• InChI: InChI=1S/C27H26ClF3N6O3S.C20H20ClF3N6O.C19H22N4O2S/c1-17-4-6-22(7-5-17)41(39,40)37-10-8-23-25(33-16-34-26(23)37)35-20-3-2-9-36(15-20)24(38)14-32-21-12-18(27(29,30)31)11-19(28)13-21;21-13-6-12(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/h4-8,10-13,16,20,32H,2-3,9,14-15H2,1H3,(H,33,34,35);3-4,6-8,11,14,26H,1-2,5,9-10H2,(H2,25,27,28,29);7-13,15H,2-6H2,1H3,(H,20,21,22)/t20-;14-;/m00./s1
• InChIKey: ATSHIMOIBURSFV-KKPMGPPOSA-N
• XLogP: 13.03
• TPSA: 272.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1430.40
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-chloro-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?

The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-chloro-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 (CID 157227604) is 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-chloro-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.

What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-chloro-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?

The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-chloro-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 is Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCC4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cc(Cl)cc(C(F)(F)F)c5)C4)ncnc32)cc1.O=C(CNc1cc(Cl)cc(C(F)(F)F)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1.

What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-chloro-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?

The InChIKey is ATSHIMOIBURSFV-KKPMGPPOSA-N. The full InChI is InChI=1S/C27H26ClF3N6O3S.C20H20ClF3N6O.C19H22N4O2S/c1-17-4-6-22(7-5-17)41(39,40)37-10-8-23-25(33-16-34-26(23)37)35-20-3-2-9-36(15-20)24(38)14-32-21-12-18(27(29,30)31)11-19(28)13-21;21-13-6-12(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/h4-8,10-13,16,20,32H,2-3,9,14-15H2,1H3,(H,33,34,35);3-4,6-8,11,14,26H,1-2,5,9-10H2,(H2,25,27,28,29);7-13,15H,2-6H2,1H3,(H,20,21,22)/t20-;14-;/m00./s1.

What are the key properties of 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-chloro-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-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-chloro-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 has a molecular weight of 1430.40 g/mol, XLogP of 13.03, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-[3-chloro-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 is sourced from PubChem (CID 157227604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).