6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

C29H26FN9O2P2 — CID 170223755

About 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 170223755) has the molecular formula C29H26FN9O2P2 and a molecular weight of 613.53 g/mol. Its IUPAC name is 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 170223755
• Molecular Formula: C29H26FN9O2P2
• Molecular Weight: 613.53 g/mol
• Exact Mass: 613.17
• IUPAC Name: 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: Cc1ccc(C(P)P)c(-c2cncc(C(=O)Nc3cnn(C(C)c4cnc(N5Cc6cccnc6C5=O)nc4)c3)n2)c1F
• InChI: InChI=1S/C29H26FN9O2P2/c1-15-5-6-20(28(42)43)23(24(15)30)21-11-31-12-22(37-21)26(40)36-19-10-35-39(14-19)16(2)18-8-33-29(34-9-18)38-13-17-4-3-7-32-25(17)27(38)41/h3-12,14,16,28H,13,42-43H2,1-2H3,(H,36,40)
• InChIKey: HLXKYVGYXRMRNX-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 131.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.53
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The IUPAC name of 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 170223755) is 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The canonical SMILES for 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is Cc1ccc(C(P)P)c(-c2cncc(C(=O)Nc3cnn(C(C)c4cnc(N5Cc6cccnc6C5=O)nc4)c3)n2)c1F.

What is the InChIKey of 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The InChIKey is HLXKYVGYXRMRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN9O2P2/c1-15-5-6-20(28(42)43)23(24(15)30)21-11-31-12-22(37-21)26(40)36-19-10-35-39(14-19)16(2)18-8-33-29(34-9-18)38-13-17-4-3-7-32-25(17)27(38)41/h3-12,14,16,28H,13,42-43H2,1-2H3,(H,36,40).

What are the key properties of 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 613.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 170223755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).