N-[(3-chloro-4-fluorophenyl)methyl]-3-[[5-(1-hydroxyethenyl)-2-pyridinyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C21H17ClFN7O2 — CID 59461224

About N-[(3-chloro-4-fluorophenyl)methyl]-3-[[5-(1-hydroxyethenyl)-2-pyridinyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-3-[[5-(1-hydroxyethenyl)-2-pyridinyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59461224) has the molecular formula C21H17ClFN7O2 and a molecular weight of 453.87 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-[[5-(1-hydroxyethenyl)-2-pyridinyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-4-fluorophenyl)methyl]-3-[[5-(1-hydroxyethenyl)-2-pyridinyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
• PubChem CID: 59461224
• Molecular Formula: C21H17ClFN7O2
• Molecular Weight: 453.87 g/mol
• Exact Mass: 453.11
• IUPAC Name: N-[(3-chloro-4-fluorophenyl)methyl]-3-[[5-(1-hydroxyethenyl)-2-pyridinyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
• SMILES: C=C(O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)nc1
• InChI: InChI=1S/C21H17ClFN7O2/c1-11(31)13-3-4-14(24-8-13)9-25-20-18-17(29-30-20)19(28-10-27-18)21(32)26-7-12-2-5-16(23)15(22)6-12/h2-6,8,10,31H,1,7,9H2,(H,26,32)(H2,25,29,30)
• InChIKey: FJZBDFPNSFODGV-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 128.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.87
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[5-(1-hydroxyethenyl)-2-pyridinyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[[5-(1-hydroxyethenyl)-2-pyridinyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59461224) is N-[(3-chloro-4-fluorophenyl)methyl]-3-[[5-(1-hydroxyethenyl)-2-pyridinyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3-[[5-(1-hydroxyethenyl)-2-pyridinyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-[[5-(1-hydroxyethenyl)-2-pyridinyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is C=C(O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)nc1.

What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-3-[[5-(1-hydroxyethenyl)-2-pyridinyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?

The InChIKey is FJZBDFPNSFODGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7O2/c1-11(31)13-3-4-14(24-8-13)9-25-20-18-17(29-30-20)19(28-10-27-18)21(32)26-7-12-2-5-16(23)15(22)6-12/h2-6,8,10,31H,1,7,9H2,(H,26,32)(H2,25,29,30).

What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-[[5-(1-hydroxyethenyl)-2-pyridinyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?

N-[(3-chloro-4-fluorophenyl)methyl]-3-[[5-(1-hydroxyethenyl)-2-pyridinyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 453.87 g/mol, XLogP of 3.61, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-fluorophenyl)methyl]-3-[[5-(1-hydroxyethenyl)-2-pyridinyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59461224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).