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

C21H18ClFN6O2 — CID 59461781

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1
InChIInChI=1S/C21H18ClFN6O2/c1-31-14-5-2-12(3-6-14)9-24-20-18-17(28-29-20)19(27-11-26-18)21(30)25-10-13-4-7-16(23)15(22)8-13/h2-8,11H,9-10H2,1H3,(H,25,30)(H2,24,28,29)
InChIKeyYAPBJNMGAXZENN-UHFFFAOYSA-N
MW440.87 g/mol
LogP3.70
Rot. Bonds7

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

N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59461781) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID59461781
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1
InChIInChI=1S/C21H18ClFN6O2/c1-31-14-5-2-12(3-6-14)9-24-20-18-17(28-29-20)19(27-11-26-18)21(30)25-10-13-4-7-16(23)15(22)8-13/h2-8,11H,9-10H2,1H3,(H,25,30)(H2,24,28,29)
InChIKeyYAPBJNMGAXZENN-UHFFFAOYSA-N
XLogP3.70
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59461781) is N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is 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-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is YAPBJNMGAXZENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c1-31-14-5-2-12(3-6-14)9-24-20-18-17(28-29-20)19(27-11-26-18)21(30)25-10-13-4-7-16(23)15(22)8-13/h2-8,11H,9-10H2,1H3,(H,25,30)(H2,24,28,29).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 440.87 g/mol, XLogP of 3.70, 7 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-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59461781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).