[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C25H23FN6O3S — CID 58485812

About [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485812) has the molecular formula C25H23FN6O3S and a molecular weight of 506.56 g/mol. Its IUPAC name is [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 58485812
• Molecular Formula: C25H23FN6O3S
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.15
• IUPAC Name: [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: O=C(c1ccc(Cc2ccc(C3CC3)nc2)nc1F)c1c[nH]c2ncnc(NC3CCS(=O)(=O)C3)c12
• InChI: InChI=1S/C25H23FN6O3S/c26-23-18(5-4-16(31-23)9-14-1-6-20(27-10-14)15-2-3-15)22(33)19-11-28-24-21(19)25(30-13-29-24)32-17-7-8-36(34,35)12-17/h1,4-6,10-11,13,15,17H,2-3,7-9,12H2,(H2,28,29,30,32)
• InChIKey: WBUTUFSKOJHFBK-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485812) is [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1ccc(Cc2ccc(C3CC3)nc2)nc1F)c1c[nH]c2ncnc(NC3CCS(=O)(=O)C3)c12.

What is the InChIKey of [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is WBUTUFSKOJHFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3S/c26-23-18(5-4-16(31-23)9-14-1-6-20(27-10-14)15-2-3-15)22(33)19-11-28-24-21(19)25(30-13-29-24)32-17-7-8-36(34,35)12-17/h1,4-6,10-11,13,15,17H,2-3,7-9,12H2,(H2,28,29,30,32).

What are the key properties of [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 506.56 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).