2-methyl-3-[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid

C21H16N6O4 — CID 118413197

IUPAC2-methyl-3-[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1nc(Nc2ccc3c(c2)NC(=O)CO3)c2[nH]ncc2n1
InChIInChI=1S/C21H16N6O4/c1-10-12(3-2-4-13(10)21(29)30)19-25-15-8-22-27-18(15)20(26-19)23-11-5-6-16-14(7-11)24-17(28)9-31-16/h2-8H,9H2,1H3,(H,22,27)(H,24,28)(H,29,30)(H,23,25,26)
InChIKeyHDEWBCUZLBZUNC-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.10
Rot. Bonds4

About 2-methyl-3-[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid

2-methyl-3-[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid (PubChem CID 118413197) has the molecular formula C21H16N6O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-methyl-3-[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid
PubChem CID118413197
Molecular FormulaC21H16N6O4
Molecular Weight416.40 g/mol
Exact Mass416.12
IUPAC Name2-methyl-3-[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1nc(Nc2ccc3c(c2)NC(=O)CO3)c2[nH]ncc2n1
InChIInChI=1S/C21H16N6O4/c1-10-12(3-2-4-13(10)21(29)30)19-25-15-8-22-27-18(15)20(26-19)23-11-5-6-16-14(7-11)24-17(28)9-31-16/h2-8H,9H2,1H3,(H,22,27)(H,24,28)(H,29,30)(H,23,25,26)
InChIKeyHDEWBCUZLBZUNC-UHFFFAOYSA-N
XLogP3.10
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-methyl-3-[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)-4H-1,4-benzoxazin-3-one
CID 89306224
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-propan-2-ylquinoline-4-carboxamide
CID 51207763
3-hydroxy-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 145472125
3-(dimethylamino)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 51153492
6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one
CID 32968497
N,N-dimethyl-2-oxo-2-[2-[[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 134224388
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
5-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-3-carboxamide
CID 35528644
2-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110205820
3-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)furan-2-carboxamide
CID 31020779
4-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-phenyl-1,3-thiazole-5-carboxamide
CID 51207749
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(1H-pyrazol-5-yl)benzamide
CID 59802884

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 2-methyl-3-[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid (CID 118413197) is 2-methyl-3-[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 2-methyl-3-[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid is Cc1c(C(=O)O)cccc1-c1nc(Nc2ccc3c(c2)NC(=O)CO3)c2[nH]ncc2n1.
What is the InChIKey of 2-methyl-3-[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid?
The InChIKey is HDEWBCUZLBZUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O4/c1-10-12(3-2-4-13(10)21(29)30)19-25-15-8-22-27-18(15)20(26-19)23-11-5-6-16-14(7-11)24-17(28)9-31-16/h2-8H,9H2,1H3,(H,22,27)(H,24,28)(H,29,30)(H,23,25,26).
What are the key properties of 2-methyl-3-[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid?
2-methyl-3-[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid has a molecular weight of 416.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 118413197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).