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

C23H20ClFN6O2 — CID 59460730

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-oxopropyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(=O)Cc1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1
InChIInChI=1S/C23H20ClFN6O2/c1-13(32)8-14-2-4-15(5-3-14)10-26-22-20-19(30-31-22)21(29-12-28-20)23(33)27-11-16-6-7-18(25)17(24)9-16/h2-7,9,12H,8,10-11H2,1H3,(H,27,33)(H2,26,30,31)
InChIKeyCGTGFJVSUVEXIL-UHFFFAOYSA-N
MW466.90 g/mol
LogP3.82
Rot. Bonds8

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

N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-oxopropyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59460730) has the molecular formula C23H20ClFN6O2 and a molecular weight of 466.90 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-oxopropyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-oxopropyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID59460730
Molecular FormulaC23H20ClFN6O2
Molecular Weight466.90 g/mol
Exact Mass466.13
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-oxopropyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(=O)Cc1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1
InChIInChI=1S/C23H20ClFN6O2/c1-13(32)8-14-2-4-15(5-3-14)10-26-22-20-19(30-31-22)21(29-12-28-20)23(33)27-11-16-6-7-18(25)17(24)9-16/h2-7,9,12H,8,10-11H2,1H3,(H,27,33)(H2,26,30,31)
InChIKeyCGTGFJVSUVEXIL-UHFFFAOYSA-N
XLogP3.82
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-oxopropyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-oxopropyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-oxopropyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59460730) is N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-oxopropyl)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-oxopropyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-oxopropyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is CC(=O)Cc1ccc(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-oxopropyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is CGTGFJVSUVEXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O2/c1-13(32)8-14-2-4-15(5-3-14)10-26-22-20-19(30-31-22)21(29-12-28-20)23(33)27-11-16-6-7-18(25)17(24)9-16/h2-7,9,12H,8,10-11H2,1H3,(H,27,33)(H2,26,30,31).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-oxopropyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-oxopropyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 466.90 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(2-oxopropyl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59460730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).