N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C22H17ClFN7O3 — CID 59461636

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESO=C1COc2ccc(CNc3n[nH]c4c(C(=O)NCc5ccc(F)c(Cl)c5)ncnc34)cc2N1
InChIInChI=1S/C22H17ClFN7O3/c23-13-5-11(1-3-14(13)24)8-26-22(33)20-18-19(27-10-28-20)21(31-30-18)25-7-12-2-4-16-15(6-12)29-17(32)9-34-16/h1-6,10H,7-9H2,(H,26,33)(H,29,32)(H2,25,30,31)
InChIKeyJMVGYPDTHGTFJI-UHFFFAOYSA-N
MW481.88 g/mol
LogP3.02
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59461636) has the molecular formula C22H17ClFN7O3 and a molecular weight of 481.88 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID59461636
Molecular FormulaC22H17ClFN7O3
Molecular Weight481.88 g/mol
Exact Mass481.11
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESO=C1COc2ccc(CNc3n[nH]c4c(C(=O)NCc5ccc(F)c(Cl)c5)ncnc34)cc2N1
InChIInChI=1S/C22H17ClFN7O3/c23-13-5-11(1-3-14(13)24)8-26-22(33)20-18-19(27-10-28-20)21(31-30-18)25-7-12-2-4-16-15(6-12)29-17(32)9-34-16/h1-6,10H,7-9H2,(H,26,33)(H,29,32)(H2,25,30,31)
InChIKeyJMVGYPDTHGTFJI-UHFFFAOYSA-N
XLogP3.02
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.88
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59461636) is N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is O=C1COc2ccc(CNc3n[nH]c4c(C(=O)NCc5ccc(F)c(Cl)c5)ncnc34)cc2N1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is JMVGYPDTHGTFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN7O3/c23-13-5-11(1-3-14(13)24)8-26-22(33)20-18-19(27-10-28-20)21(31-30-18)25-7-12-2-4-16-15(6-12)29-17(32)9-34-16/h1-6,10H,7-9H2,(H,26,33)(H,29,32)(H2,25,30,31).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 481.88 g/mol, XLogP of 3.02, 6 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-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59461636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).