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

C₄₄H₅₅N₁₁O₃S — CID 158685150

About N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[2-(piperidin-1-ylmethyl)anilino]-1-[(3R)-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-[2-(piperidin-1-ylmethyl)anilino]-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone (PubChem CID 158685150) has the molecular formula C₄₄H₅₅N₁₁O₃S and a molecular weight of 818.07 g/mol. Its IUPAC name is N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[2-(piperidin-1-ylmethyl)anilino]-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[2-(piperidin-1-ylmethyl)anilino]-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
• PubChem CID: 158685150
• Molecular Formula: C₄₄H₅₅N₁₁O₃S
• Molecular Weight: 818.07 g/mol
• Exact Mass: 817.42
• IUPAC Name: N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[2-(piperidin-1-ylmethyl)anilino]-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCC4)ncnc32)cc1.O=C(CNc1ccccc1CN1CCCCC1)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
• InChI: InChI=1S/C25H33N7O.C19H22N4O2S/c33-23(15-27-22-9-3-2-7-19(22)16-31-12-4-1-5-13-31)32-14-6-8-20(17-32)30-25-21-10-11-26-24(21)28-18-29-25;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/h2-3,7,9-11,18,20,27H,1,4-6,8,12-17H2,(H2,26,28,29,30);7-13,15H,2-6H2,1H3,(H,20,21,22)/t20-;/m1./s1
• InChIKey: IFQKNXTWRUVYPN-VEIFNGETSA-N
• XLogP: 7.18
• TPSA: 166.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.07
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[2-(piperidin-1-ylmethyl)anilino]-1-[(3R)-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-[2-(piperidin-1-ylmethyl)anilino]-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone (CID 158685150) is N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[2-(piperidin-1-ylmethyl)anilino]-1-[(3R)-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-[2-(piperidin-1-ylmethyl)anilino]-1-[(3R)-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-[2-(piperidin-1-ylmethyl)anilino]-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone is Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCC4)ncnc32)cc1.O=C(CNc1ccccc1CN1CCCCC1)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-[2-(piperidin-1-ylmethyl)anilino]-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?

The InChIKey is IFQKNXTWRUVYPN-VEIFNGETSA-N. The full InChI is InChI=1S/C25H33N7O.C19H22N4O2S/c33-23(15-27-22-9-3-2-7-19(22)16-31-12-4-1-5-13-31)32-14-6-8-20(17-32)30-25-21-10-11-26-24(21)28-18-29-25;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/h2-3,7,9-11,18,20,27H,1,4-6,8,12-17H2,(H2,26,28,29,30);7-13,15H,2-6H2,1H3,(H,20,21,22)/t20-;/m1./s1.

What are the key properties of N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[2-(piperidin-1-ylmethyl)anilino]-1-[(3R)-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-[2-(piperidin-1-ylmethyl)anilino]-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone has a molecular weight of 818.07 g/mol, XLogP of 7.18, 11 rotatable bonds, 4 hydrogen bond donors, and 12 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-[2-(piperidin-1-ylmethyl)anilino]-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 158685150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158685150 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.