N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-2-[3-[1-[(1-iodophosphanyloxycyclobutyl)methyl]pyrazol-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C32H35FIN8O4P — CID 167028276

About N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-2-[3-[1-[(1-iodophosphanyloxycyclobutyl)methyl]pyrazol-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-2-[3-[1-[(1-iodophosphanyloxycyclobutyl)methyl]pyrazol-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 167028276) has the molecular formula C32H35FIN8O4P and a molecular weight of 772.56 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-2-[3-[1-[(1-iodophosphanyloxycyclobutyl)methyl]pyrazol-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-2-[3-[1-[(1-iodophosphanyloxycyclobutyl)methyl]pyrazol-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• PubChem CID: 167028276
• Molecular Formula: C32H35FIN8O4P
• Molecular Weight: 772.56 g/mol
• Exact Mass: 772.15
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-2-[3-[1-[(1-iodophosphanyloxycyclobutyl)methyl]pyrazol-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• SMILES: COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C45CC4CN(c4cnn(CC6(OPI)CCC6)c4)C5)nn23)c(OC)c1
• InChI: InChI=1S/C32H35FIN8O4P/c1-43-22-6-5-19(26(9-22)44-2)13-35-30-37-25-11-27(45-3)24(33)10-23(25)28-38-29(39-42(28)30)32-12-20(32)15-40(18-32)21-14-36-41(16-21)17-31(46-47-34)7-4-8-31/h5-6,9-11,14,16,20,47H,4,7-8,12-13,15,17-18H2,1-3H3,(H,35,37)
• InChIKey: YJJVQWDFJGARPQ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.56
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-2-[3-[1-[(1-iodophosphanyloxycyclobutyl)methyl]pyrazol-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-2-[3-[1-[(1-iodophosphanyloxycyclobutyl)methyl]pyrazol-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 167028276) is N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-2-[3-[1-[(1-iodophosphanyloxycyclobutyl)methyl]pyrazol-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-2-[3-[1-[(1-iodophosphanyloxycyclobutyl)methyl]pyrazol-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-2-[3-[1-[(1-iodophosphanyloxycyclobutyl)methyl]pyrazol-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C45CC4CN(c4cnn(CC6(OPI)CCC6)c4)C5)nn23)c(OC)c1.

What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-2-[3-[1-[(1-iodophosphanyloxycyclobutyl)methyl]pyrazol-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The InChIKey is YJJVQWDFJGARPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FIN8O4P/c1-43-22-6-5-19(26(9-22)44-2)13-35-30-37-25-11-27(45-3)24(33)10-23(25)28-38-29(39-42(28)30)32-12-20(32)15-40(18-32)21-14-36-41(16-21)17-31(46-47-34)7-4-8-31/h5-6,9-11,14,16,20,47H,4,7-8,12-13,15,17-18H2,1-3H3,(H,35,37).

What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-2-[3-[1-[(1-iodophosphanyloxycyclobutyl)methyl]pyrazol-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-2-[3-[1-[(1-iodophosphanyloxycyclobutyl)methyl]pyrazol-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 772.56 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-2-[3-[1-[(1-iodophosphanyloxycyclobutyl)methyl]pyrazol-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 167028276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).