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

C26H27N5O — CID 92575173

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

[(2R)-2-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)pyrrolidin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone (PubChem CID 92575173) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is [(2R)-2-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)pyrrolidin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone.

Molecular Properties

• Compound Name: [(2R)-2-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)pyrrolidin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
• PubChem CID: 92575173
• Molecular Formula: C26H27N5O
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.22
• IUPAC Name: [(2R)-2-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)pyrrolidin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
• SMILES: O=C([C@H]1CC=CCC1)N1CCC[C@@H]1c1nc(Nc2ccccc2)cc(-c2ccncc2)n1
• InChI: InChI=1S/C26H27N5O/c32-26(20-8-3-1-4-9-20)31-17-7-12-23(31)25-29-22(19-13-15-27-16-14-19)18-24(30-25)28-21-10-5-2-6-11-21/h1-3,5-6,10-11,13-16,18,20,23H,4,7-9,12,17H2,(H,28,29,30)/t20-,23+/m0/s1
• InChIKey: CXEBMIILEYDRIX-NZQKXSOJSA-N
• XLogP: 5.30
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	5.30
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 [(2R)-2-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)pyrrolidin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone?

The IUPAC name of [(2R)-2-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)pyrrolidin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone (CID 92575173) is [(2R)-2-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)pyrrolidin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone.

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

The canonical SMILES for [(2R)-2-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)pyrrolidin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone is O=C([C@H]1CC=CCC1)N1CCC[C@@H]1c1nc(Nc2ccccc2)cc(-c2ccncc2)n1.

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

The InChIKey is CXEBMIILEYDRIX-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H27N5O/c32-26(20-8-3-1-4-9-20)31-17-7-12-23(31)25-29-22(19-13-15-27-16-14-19)18-24(30-25)28-21-10-5-2-6-11-21/h1-3,5-6,10-11,13-16,18,20,23H,4,7-9,12,17H2,(H,28,29,30)/t20-,23+/m0/s1.

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

[(2R)-2-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)pyrrolidin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone has a molecular weight of 425.54 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)pyrrolidin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 92575173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).