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

C22H18ClFN6O2 — CID 59460840

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

N-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-(1-hydroxyethenyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59460840) has the molecular formula C22H18ClFN6O2 and a molecular weight of 452.88 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-(1-hydroxyethenyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-(1-hydroxyethenyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
• PubChem CID: 59460840
• Molecular Formula: C22H18ClFN6O2
• Molecular Weight: 452.88 g/mol
• Exact Mass: 452.12
• IUPAC Name: N-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-(1-hydroxyethenyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
• SMILES: C=C(O)c1cccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)c1
• InChI: InChI=1S/C22H18ClFN6O2/c1-12(31)15-4-2-3-13(7-15)9-25-21-19-18(29-30-21)20(28-11-27-19)22(32)26-10-14-5-6-17(24)16(23)8-14/h2-8,11,31H,1,9-10H2,(H,26,32)(H2,25,29,30)
• InChIKey: OHMAEMFQBVAOGM-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 115.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.88
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-(1-hydroxyethenyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59460840) is N-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-(1-hydroxyethenyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-(1-hydroxyethenyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is C=C(O)c1cccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)c1.

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

The InChIKey is OHMAEMFQBVAOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O2/c1-12(31)15-4-2-3-13(7-15)9-25-21-19-18(29-30-21)20(28-11-27-19)22(32)26-10-14-5-6-17(24)16(23)8-14/h2-8,11,31H,1,9-10H2,(H,26,32)(H2,25,29,30).

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

N-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-(1-hydroxyethenyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 452.88 g/mol, XLogP of 4.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-(1-hydroxyethenyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59460840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).