6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-(6-cyclopropyl-3-pyridinyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one

C26H25FN6O — CID 140785018

About 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-(6-cyclopropyl-3-pyridinyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one

6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-(6-cyclopropyl-3-pyridinyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one (PubChem CID 140785018) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-(6-cyclopropyl-3-pyridinyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-(6-cyclopropyl-3-pyridinyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one
• PubChem CID: 140785018
• Molecular Formula: C26H25FN6O
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.21
• IUPAC Name: 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-(6-cyclopropyl-3-pyridinyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one
• SMILES: [C-]#[N+]c1ccc(-c2nc(N3CCC4CNCC4C3)cc(=O)n2-c2ccc(C3CC3)nc2)cc1F
• InChI: InChI=1S/C26H25FN6O/c1-28-23-6-4-17(10-21(23)27)26-31-24(32-9-8-18-12-29-13-19(18)15-32)11-25(34)33(26)20-5-7-22(30-14-20)16-2-3-16/h4-7,10-11,14,16,18-19,29H,2-3,8-9,12-13,15H2
• InChIKey: WUMKDWCUADUQQV-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 67.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-(6-cyclopropyl-3-pyridinyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one?

The IUPAC name of 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-(6-cyclopropyl-3-pyridinyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one (CID 140785018) is 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-(6-cyclopropyl-3-pyridinyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one.

What is the SMILES notation for 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-(6-cyclopropyl-3-pyridinyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one?

The canonical SMILES for 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-(6-cyclopropyl-3-pyridinyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC4CNCC4C3)cc(=O)n2-c2ccc(C3CC3)nc2)cc1F.

What is the InChIKey of 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-(6-cyclopropyl-3-pyridinyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one?

The InChIKey is WUMKDWCUADUQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-28-23-6-4-17(10-21(23)27)26-31-24(32-9-8-18-12-29-13-19(18)15-32)11-25(34)33(26)20-5-7-22(30-14-20)16-2-3-16/h4-7,10-11,14,16,18-19,29H,2-3,8-9,12-13,15H2.

What are the key properties of 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-(6-cyclopropyl-3-pyridinyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one?

6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-(6-cyclopropyl-3-pyridinyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one has a molecular weight of 456.53 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-(6-cyclopropyl-3-pyridinyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one is sourced from PubChem (CID 140785018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).