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

C63H70ClF2N17O6S2 — CID 159155924

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

2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(2-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride (PubChem CID 159155924) has the molecular formula C63H70ClF2N17O6S2 and a molecular weight of 1298.95 g/mol. Its IUPAC name is 2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(2-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: 2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(2-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
• PubChem CID: 159155924
• Molecular Formula: C63H70ClF2N17O6S2
• Molecular Weight: 1298.95 g/mol
• Exact Mass: 1297.48
• IUPAC Name: 2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(2-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5ccccc5F)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1ccccc1F)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
• InChI: InChI=1S/C26H27FN6O3S.C19H21FN6O.C18H21N5O2S.ClH/c1-18-8-10-20(11-9-18)37(35,36)33-14-12-21-25(29-17-30-26(21)33)31-19-5-4-13-32(16-19)24(34)15-28-23-7-3-2-6-22(23)27;20-15-5-1-2-6-16(15)22-10-17(27)26-9-3-4-13(11-26)25-19-14-7-8-21-18(14)23-12-24-19;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;/h2-3,6-12,14,17,19,28H,4-5,13,15-16H2,1H3,(H,29,30,31);1-2,5-8,12-13,22H,3-4,9-11H2,(H2,21,23,24,25);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);1H/t19-;13-;14-;/m000./s1
• InChIKey: KYKZDKCGXMHYLG-AANAECRBSA-N
• XLogP: 8.81
• TPSA: 284.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1298.95
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of 2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(2-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride (CID 159155924) is 2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(2-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride.

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

The canonical SMILES for 2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(2-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5ccccc5F)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1ccccc1F)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1.

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

The InChIKey is KYKZDKCGXMHYLG-AANAECRBSA-N. The full InChI is InChI=1S/C26H27FN6O3S.C19H21FN6O.C18H21N5O2S.ClH/c1-18-8-10-20(11-9-18)37(35,36)33-14-12-21-25(29-17-30-26(21)33)31-19-5-4-13-32(16-19)24(34)15-28-23-7-3-2-6-22(23)27;20-15-5-1-2-6-16(15)22-10-17(27)26-9-3-4-13(11-26)25-19-14-7-8-21-18(14)23-12-24-19;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;/h2-3,6-12,14,17,19,28H,4-5,13,15-16H2,1H3,(H,29,30,31);1-2,5-8,12-13,22H,3-4,9-11H2,(H2,21,23,24,25);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);1H/t19-;13-;14-;/m000./s1.

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

2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(2-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 1298.95 g/mol, XLogP of 8.81, 16 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(2-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 159155924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).