N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

C31H39F2N8OP — CID 130196893

About N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (PubChem CID 130196893) has the molecular formula C31H39F2N8OP and a molecular weight of 608.68 g/mol. Its IUPAC name is N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• PubChem CID: 130196893
• Molecular Formula: C31H39F2N8OP
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.30
• IUPAC Name: N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN4CCP(C)(=O)CC4)C5)ncc3F)cc2n1C(C)(C)C
• InChI: InChI=1S/C31H39F2N8OP/c1-20-35-29-23(32)16-22(17-26(29)41(20)31(2,3)4)28-24(33)18-34-30(38-28)37-27-7-6-21-19-40(9-8-25(21)36-27)11-10-39-12-14-43(5,42)15-13-39/h6-7,16-18H,8-15,19H2,1-5H3,(H,34,36,37,38)
• InChIKey: WWPOWSOSERGQKM-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	5.64
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 N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The IUPAC name of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (CID 130196893) is N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

What is the SMILES notation for N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The canonical SMILES for N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN4CCP(C)(=O)CC4)C5)ncc3F)cc2n1C(C)(C)C.

What is the InChIKey of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The InChIKey is WWPOWSOSERGQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N8OP/c1-20-35-29-23(32)16-22(17-26(29)41(20)31(2,3)4)28-24(33)18-34-30(38-28)37-27-7-6-21-19-40(9-8-25(21)36-27)11-10-39-12-14-43(5,42)15-13-39/h6-7,16-18H,8-15,19H2,1-5H3,(H,34,36,37,38).

What are the key properties of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine has a molecular weight of 608.68 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is sourced from PubChem (CID 130196893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).