(1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

C26H33N5O — CID 159172244

About (1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

(1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (PubChem CID 159172244) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is (1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.

Molecular Properties

• Compound Name: (1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
• PubChem CID: 159172244
• Molecular Formula: C26H33N5O
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.27
• IUPAC Name: (1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
• SMILES: O=C(C[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)[C@H](Nc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C26H33N5O/c32-23(24(20-9-3-1-4-10-20)30-21-11-5-2-6-12-21)16-19-8-7-15-31(17-19)26-22-13-14-27-25(22)28-18-29-26/h2,5-6,11-14,18-20,24,30H,1,3-4,7-10,15-17H2,(H,27,28,29)/t19-,24+/m0/s1
• InChIKey: KLVKMUDEFWFLOL-YADARESESA-N
• XLogP: 5.19
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

The IUPAC name of (1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (CID 159172244) is (1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.

What is the SMILES notation for (1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

The canonical SMILES for (1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is O=C(C[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)[C@H](Nc1ccccc1)C1CCCCC1.

What is the InChIKey of (1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

The InChIKey is KLVKMUDEFWFLOL-YADARESESA-N. The full InChI is InChI=1S/C26H33N5O/c32-23(24(20-9-3-1-4-10-20)30-21-11-5-2-6-12-21)16-19-8-7-15-31(17-19)26-22-13-14-27-25(22)28-18-29-26/h2,5-6,11-14,18-20,24,30H,1,3-4,7-10,15-17H2,(H,27,28,29)/t19-,24+/m0/s1.

What are the key properties of (1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

(1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one has a molecular weight of 431.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is sourced from PubChem (CID 159172244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).