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

C21H18ClFN6O — CID 59460851

IUPAC3-(benzylamino)-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCn1nc(NCc2ccccc2)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C21H18ClFN6O/c1-29-19-17(20(28-29)24-10-13-5-3-2-4-6-13)26-12-27-18(19)21(30)25-11-14-7-8-16(23)15(22)9-14/h2-9,12H,10-11H2,1H3,(H,24,28)(H,25,30)
InChIKeyQHJUJXHZXGGOGB-UHFFFAOYSA-N
MW424.87 g/mol
LogP3.70
Rot. Bonds6

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

3-(benzylamino)-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide (PubChem CID 59460851) has the molecular formula C21H18ClFN6O and a molecular weight of 424.87 g/mol. Its IUPAC name is 3-(benzylamino)-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-(benzylamino)-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide
PubChem CID59460851
Molecular FormulaC21H18ClFN6O
Molecular Weight424.87 g/mol
Exact Mass424.12
IUPAC Name3-(benzylamino)-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCn1nc(NCc2ccccc2)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C21H18ClFN6O/c1-29-19-17(20(28-29)24-10-13-5-3-2-4-6-13)26-12-27-18(19)21(30)25-11-14-7-8-16(23)15(22)9-14/h2-9,12H,10-11H2,1H3,(H,24,28)(H,25,30)
InChIKeyQHJUJXHZXGGOGB-UHFFFAOYSA-N
XLogP3.70
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-(benzylamino)-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide (CID 59460851) is 3-(benzylamino)-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-(benzylamino)-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-(benzylamino)-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide is Cn1nc(NCc2ccccc2)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21.
What is the InChIKey of 3-(benzylamino)-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide?
The InChIKey is QHJUJXHZXGGOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O/c1-29-19-17(20(28-29)24-10-13-5-3-2-4-6-13)26-12-27-18(19)21(30)25-11-14-7-8-16(23)15(22)9-14/h2-9,12H,10-11H2,1H3,(H,24,28)(H,25,30).
What are the key properties of 3-(benzylamino)-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide?
3-(benzylamino)-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide has a molecular weight of 424.87 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59460851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).