[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone

C23H24F3N5O — CID 58485754

About [4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone

[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone (PubChem CID 58485754) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is [4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone
• PubChem CID: 58485754
• Molecular Formula: C23H24F3N5O
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.19
• IUPAC Name: [4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone
• SMILES: O=C(c1ccc(CC2CCC(F)(F)CC2)nc1F)c1c[nH]c2ncnc(NC3CCC3)c12
• InChI: InChI=1S/C23H24F3N5O/c24-20-16(5-4-15(30-20)10-13-6-8-23(25,26)9-7-13)19(32)17-11-27-21-18(17)22(29-12-28-21)31-14-2-1-3-14/h4-5,11-14H,1-3,6-10H2,(H2,27,28,29,31)
• InChIKey: RNRNBYDAVGVMGX-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone?

The IUPAC name of [4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone (CID 58485754) is [4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone.

What is the SMILES notation for [4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone?

The canonical SMILES for [4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone is O=C(c1ccc(CC2CCC(F)(F)CC2)nc1F)c1c[nH]c2ncnc(NC3CCC3)c12.

What is the InChIKey of [4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone?

The InChIKey is RNRNBYDAVGVMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c24-20-16(5-4-15(30-20)10-13-6-8-23(25,26)9-7-13)19(32)17-11-27-21-18(17)22(29-12-28-21)31-14-2-1-3-14/h4-5,11-14H,1-3,6-10H2,(H2,27,28,29,31).

What are the key properties of [4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone?

[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone has a molecular weight of 443.47 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone is sourced from PubChem (CID 58485754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).