N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-diethoxyphosphorylphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C24H25ClFN6O4P — CID 59460864

About N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-diethoxyphosphorylphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-diethoxyphosphorylphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59460864) has the molecular formula C24H25ClFN6O4P and a molecular weight of 546.93 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-diethoxyphosphorylphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-diethoxyphosphorylphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
• PubChem CID: 59460864
• Molecular Formula: C24H25ClFN6O4P
• Molecular Weight: 546.93 g/mol
• Exact Mass: 546.13
• IUPAC Name: N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-diethoxyphosphorylphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
• SMILES: CCOP(=O)(OCC)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1
• InChI: InChI=1S/C24H25ClFN6O4P/c1-3-35-37(34,36-4-2)17-8-5-15(6-9-17)12-27-23-21-20(31-32-23)22(30-14-29-21)24(33)28-13-16-7-10-19(26)18(25)11-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,28,33)(H2,27,31,32)
• InChIKey: RWCHDIMHCWVXET-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 131.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.93
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
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 N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-diethoxyphosphorylphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-diethoxyphosphorylphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59460864) is N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-diethoxyphosphorylphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-diethoxyphosphorylphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-diethoxyphosphorylphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is CCOP(=O)(OCC)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1.

What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-diethoxyphosphorylphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?

The InChIKey is RWCHDIMHCWVXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN6O4P/c1-3-35-37(34,36-4-2)17-8-5-15(6-9-17)12-27-23-21-20(31-32-23)22(30-14-29-21)24(33)28-13-16-7-10-19(26)18(25)11-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,28,33)(H2,27,31,32).

What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-diethoxyphosphorylphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?

N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-diethoxyphosphorylphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 546.93 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-diethoxyphosphorylphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59460864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).