7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C23H18N6O4 — CID 59461511

IUPAC7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5ccccc5)c[nH]c34)cc2N1
InChIInChI=1S/C23H18N6O4/c30-18-11-33-17-7-6-13(8-15(17)28-18)9-25-23(32)21-20-19(26-12-27-21)16(10-24-20)29-22(31)14-4-2-1-3-5-14/h1-8,10,12,24H,9,11H2,(H,25,32)(H,28,30)(H,29,31)
InChIKeyWPFINCQECAACEJ-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.47
Rot. Bonds5

About 7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59461511) has the molecular formula C23H18N6O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is 7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID59461511
Molecular FormulaC23H18N6O4
Molecular Weight442.44 g/mol
Exact Mass442.14
IUPAC Name7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5ccccc5)c[nH]c34)cc2N1
InChIInChI=1S/C23H18N6O4/c30-18-11-33-17-7-6-13(8-15(17)28-18)9-25-23(32)21-20-19(26-12-27-21)16(10-24-20)29-22(31)14-4-2-1-3-5-14/h1-8,10,12,24H,9,11H2,(H,25,32)(H,28,30)(H,29,31)
InChIKeyWPFINCQECAACEJ-UHFFFAOYSA-N
XLogP2.47
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide with MolForge

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Related Compounds

7-(2,2-dimethylpropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59460934
7-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 158710592
potassium;6-(aminomethyl)-4H-1,4-benzoxazin-3-one;7-benzamido-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate;hydrochloride
CID 160552006
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate
CID 59461599
7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802156
methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate
CID 59802574
7-N-[(2-fluorophenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802136
7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59802588
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[2-(trifluoromethoxy)phenyl]sulfonylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59802520
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyridin-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802114
2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid
CID 59802567

Frequently Asked Questions

What is the IUPAC name of 7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59461511) is 7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5ccccc5)c[nH]c34)cc2N1.
What is the InChIKey of 7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is WPFINCQECAACEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O4/c30-18-11-33-17-7-6-13(8-15(17)28-18)9-25-23(32)21-20-19(26-12-27-21)16(10-24-20)29-22(31)14-4-2-1-3-5-14/h1-8,10,12,24H,9,11H2,(H,25,32)(H,28,30)(H,29,31).
What are the key properties of 7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 442.44 g/mol, XLogP of 2.47, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59461511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).