[4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone

C27H29N5O — CID 92575268

About [4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone

[4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone (PubChem CID 92575268) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is [4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
• PubChem CID: 92575268
• Molecular Formula: C27H29N5O
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.24
• IUPAC Name: [4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
• SMILES: O=C([C@@H]1CC=CCC1)N1CCC(c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)CC1
• InChI: InChI=1S/C27H29N5O/c33-27(22-7-3-1-4-8-22)32-17-13-21(14-18-32)26-30-24(20-11-15-28-16-12-20)19-25(31-26)29-23-9-5-2-6-10-23/h1-3,5-6,9-12,15-16,19,21-22H,4,7-8,13-14,17-18H2,(H,29,30,31)/t22-/m1/s1
• InChIKey: SUJFOHVQZLRLHB-JOCHJYFZSA-N
• XLogP: 5.34
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone?

The IUPAC name of [4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone (CID 92575268) is [4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone.

What is the SMILES notation for [4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone?

The canonical SMILES for [4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone is O=C([C@@H]1CC=CCC1)N1CCC(c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)CC1.

What is the InChIKey of [4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone?

The InChIKey is SUJFOHVQZLRLHB-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H29N5O/c33-27(22-7-3-1-4-8-22)32-17-13-21(14-18-32)26-30-24(20-11-15-28-16-12-20)19-25(31-26)29-23-9-5-2-6-10-23/h1-3,5-6,9-12,15-16,19,21-22H,4,7-8,13-14,17-18H2,(H,29,30,31)/t22-/m1/s1.

What are the key properties of [4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone?

[4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone has a molecular weight of 439.56 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 92575268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).