6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

C26H28FN9O2P2 — CID 170223759

About 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 170223759) has the molecular formula C26H28FN9O2P2 and a molecular weight of 579.52 g/mol. Its IUPAC name is 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(3-methyl-2-oxoimidazolidin-1-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-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 170223759
• Molecular Formula: C26H28FN9O2P2
• Molecular Weight: 579.52 g/mol
• Exact Mass: 579.18
• IUPAC Name: 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: Cc1ccc(C(P)P)c(-c2cncc(C(=O)Nc3cnn(C(C)c4cnc(N5CCN(C)C5=O)nc4)c3)n2)c1F
• InChI: InChI=1S/C26H28FN9O2P2/c1-14-4-5-18(24(39)40)21(22(14)27)19-11-28-12-20(33-19)23(37)32-17-10-31-36(13-17)15(2)16-8-29-25(30-9-16)35-7-6-34(3)26(35)38/h4-5,8-13,15,24H,6-7,39-40H2,1-3H3,(H,32,37)
• InChIKey: HJXRDNWIMVSUJW-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 122.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.52
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3-methyl-2-oxoimidazolidin-1-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-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 170223759) is 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(3-methyl-2-oxoimidazolidin-1-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-(3-methyl-2-oxoimidazolidin-1-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-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is Cc1ccc(C(P)P)c(-c2cncc(C(=O)Nc3cnn(C(C)c4cnc(N5CCN(C)C5=O)nc4)c3)n2)c1F.

What is the InChIKey of 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The InChIKey is HJXRDNWIMVSUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN9O2P2/c1-14-4-5-18(24(39)40)21(22(14)27)19-11-28-12-20(33-19)23(37)32-17-10-31-36(13-17)15(2)16-8-29-25(30-9-16)35-7-6-34(3)26(35)38/h4-5,8-13,15,24H,6-7,39-40H2,1-3H3,(H,32,37).

What are the key properties of 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 579.52 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 170223759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).