N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide

C21H15N9O4 — CID 25057416

IUPACN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3cc(On4nnc5cccnc54)n4nccc4n3)cc2N1
InChIInChI=1S/C21H15N9O4/c31-18-11-33-16-4-3-12(8-14(16)26-18)10-23-21(32)15-9-19(29-17(25-15)5-7-24-29)34-30-20-13(27-28-30)2-1-6-22-20/h1-9H,10-11H2,(H,23,32)(H,26,31)
InChIKeyYNCGRKROXZEPSG-UHFFFAOYSA-N
MW457.41 g/mol
LogP0.97
Rot. Bonds5

About N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide

N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 25057416) has the molecular formula C21H15N9O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID25057416
Molecular FormulaC21H15N9O4
Molecular Weight457.41 g/mol
Exact Mass457.12
IUPAC NameN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3cc(On4nnc5cccnc54)n4nccc4n3)cc2N1
InChIInChI=1S/C21H15N9O4/c31-18-11-33-16-4-3-12(8-14(16)26-18)10-23-21(32)15-9-19(29-17(25-15)5-7-24-29)34-30-20-13(27-28-30)2-1-6-22-20/h1-9H,10-11H2,(H,23,32)(H,26,31)
InChIKeyYNCGRKROXZEPSG-UHFFFAOYSA-N
XLogP0.97
TPSA150.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide with MolForge

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Related Compounds

7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 143680102
7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 24872582
5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(piperidin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 70309805
7-N-[(4-fluorocuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587613
7-N-[(3-acetyl-4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462813
7-N-[(1S)-1-(4-methylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461132
7-N-[(1R)-2-amino-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 70947523
3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyrimidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462799
1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 70321755
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid
CID 91490046
7-formyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 143588392
3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 91177965

Frequently Asked Questions

What is the IUPAC name of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 25057416) is N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide is O=C1COc2ccc(CNC(=O)c3cc(On4nnc5cccnc54)n4nccc4n3)cc2N1.
What is the InChIKey of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is YNCGRKROXZEPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N9O4/c31-18-11-33-16-4-3-12(8-14(16)26-18)10-23-21(32)15-9-19(29-17(25-15)5-7-24-29)34-30-20-13(27-28-30)2-1-6-22-20/h1-9H,10-11H2,(H,23,32)(H,26,31).
What are the key properties of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 457.41 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 25057416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).