3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide

C14H12ClFN6O — CID 59460732

IUPAC3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCn1nc(N)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C14H12ClFN6O/c1-22-12-10(13(17)21-22)19-6-20-11(12)14(23)18-5-7-2-3-9(16)8(15)4-7/h2-4,6H,5H2,1H3,(H2,17,21)(H,18,23)
InChIKeyUKYFZKPAJZVAIC-UHFFFAOYSA-N
MW334.74 g/mol
LogP1.67
Rot. Bonds3

About 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide

3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide (PubChem CID 59460732) has the molecular formula C14H12ClFN6O and a molecular weight of 334.74 g/mol. Its IUPAC name is 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide
PubChem CID59460732
Molecular FormulaC14H12ClFN6O
Molecular Weight334.74 g/mol
Exact Mass334.07
IUPAC Name3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCn1nc(N)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C14H12ClFN6O/c1-22-12-10(13(17)21-22)19-6-20-11(12)14(23)18-5-7-2-3-9(16)8(15)4-7/h2-4,6H,5H2,1H3,(H2,17,21)(H,18,23)
InChIKeyUKYFZKPAJZVAIC-UHFFFAOYSA-N
XLogP1.67
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.74
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide (CID 59460732) is 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide is Cn1nc(N)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21.
What is the InChIKey of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide?
The InChIKey is UKYFZKPAJZVAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN6O/c1-22-12-10(13(17)21-22)19-6-20-11(12)14(23)18-5-7-2-3-9(16)8(15)4-7/h2-4,6H,5H2,1H3,(H2,17,21)(H,18,23).
What are the key properties of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide?
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide has a molecular weight of 334.74 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59460732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).