N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-hydroxyprop-2-enoxy)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C23H20ClFN6O3 — CID 59461049

About N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-hydroxyprop-2-enoxy)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-hydroxyprop-2-enoxy)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59461049) has the molecular formula C23H20ClFN6O3 and a molecular weight of 482.90 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-hydroxyprop-2-enoxy)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-hydroxyprop-2-enoxy)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
• PubChem CID: 59461049
• Molecular Formula: C23H20ClFN6O3
• Molecular Weight: 482.90 g/mol
• Exact Mass: 482.13
• IUPAC Name: N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-hydroxyprop-2-enoxy)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
• SMILES: C=C(O)COc1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1
• InChI: InChI=1S/C23H20ClFN6O3/c1-13(32)11-34-16-5-2-14(3-6-16)9-26-22-20-19(30-31-22)21(29-12-28-20)23(33)27-10-15-4-7-18(25)17(24)8-15/h2-8,12,32H,1,9-11H2,(H,27,33)(H2,26,30,31)
• InChIKey: HRNJJCURIDXNJE-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 125.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.90
LogP ≤ 5	4.14
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-[[4-(2-hydroxyprop-2-enoxy)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-hydroxyprop-2-enoxy)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59461049) is N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-hydroxyprop-2-enoxy)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-hydroxyprop-2-enoxy)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is C=C(O)COc1ccc(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-(2-hydroxyprop-2-enoxy)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?

The InChIKey is HRNJJCURIDXNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O3/c1-13(32)11-34-16-5-2-14(3-6-16)9-26-22-20-19(30-31-22)21(29-12-28-20)23(33)27-10-15-4-7-18(25)17(24)8-15/h2-8,12,32H,1,9-11H2,(H,27,33)(H2,26,30,31).

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

N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-hydroxyprop-2-enoxy)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 482.90 g/mol, XLogP of 4.14, 9 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-[[4-(2-hydroxyprop-2-enoxy)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59461049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).