7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-cyanobenzenesulfonyl chloride;hydrochloride

C23H19Cl2N7O5S — CID 159461591

IUPAC7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-cyanobenzenesulfonyl chloride;hydrochloride
SMILESCl.N#Cc1cccc(S(=O)(=O)Cl)c1.Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12
InChIInChI=1S/C16H14N6O3.C7H4ClNO2S.ClH/c17-9-5-18-14-13(9)20-7-21-15(14)16(24)19-4-8-1-2-11-10(3-8)22-12(23)6-25-11;8-12(10,11)7-3-1-2-6(4-7)5-9;/h1-3,5,7,18H,4,6,17H2,(H,19,24)(H,22,23);1-4H;1H
InChIKeyGOHNHWVQPGBIJT-UHFFFAOYSA-N
MW576.42 g/mol
LogP2.71
Rot. Bonds4

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

7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-cyanobenzenesulfonyl chloride;hydrochloride (PubChem CID 159461591) has the molecular formula C23H19Cl2N7O5S and a molecular weight of 576.42 g/mol. Its IUPAC name is 7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-cyanobenzenesulfonyl chloride;hydrochloride.

Molecular Properties

Compound Name7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-cyanobenzenesulfonyl chloride;hydrochloride
PubChem CID159461591
Molecular FormulaC23H19Cl2N7O5S
Molecular Weight576.42 g/mol
Exact Mass575.05
IUPAC Name7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-cyanobenzenesulfonyl chloride;hydrochloride
SMILESCl.N#Cc1cccc(S(=O)(=O)Cl)c1.Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12
InChIInChI=1S/C16H14N6O3.C7H4ClNO2S.ClH/c17-9-5-18-14-13(9)20-7-21-15(14)16(24)19-4-8-1-2-11-10(3-8)22-12(23)6-25-11;8-12(10,11)7-3-1-2-6(4-7)5-9;/h1-3,5,7,18H,4,6,17H2,(H,19,24)(H,22,23);1-4H;1H
InChIKeyGOHNHWVQPGBIJT-UHFFFAOYSA-N
XLogP2.71
TPSA192.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.42
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methyl 2-chlorosulfonylbenzoate;hydrochloride
CID 160908087
7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methyl 5-chlorosulfonyl-1-methylpyrrole-2-carboxylate;hydrochloride
CID 162032733
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
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
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
7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59802526
7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59461511
7-N-[(3-methoxyphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801955
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
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-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802090
7-[(4-methoxyphenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59802579

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-cyanobenzenesulfonyl chloride;hydrochloride?
The IUPAC name of 7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-cyanobenzenesulfonyl chloride;hydrochloride (CID 159461591) is 7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-cyanobenzenesulfonyl chloride;hydrochloride.
What is the SMILES notation for 7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-cyanobenzenesulfonyl chloride;hydrochloride?
The canonical SMILES for 7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-cyanobenzenesulfonyl chloride;hydrochloride is Cl.N#Cc1cccc(S(=O)(=O)Cl)c1.Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.
What is the InChIKey of 7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-cyanobenzenesulfonyl chloride;hydrochloride?
The InChIKey is GOHNHWVQPGBIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3.C7H4ClNO2S.ClH/c17-9-5-18-14-13(9)20-7-21-15(14)16(24)19-4-8-1-2-11-10(3-8)22-12(23)6-25-11;8-12(10,11)7-3-1-2-6(4-7)5-9;/h1-3,5,7,18H,4,6,17H2,(H,19,24)(H,22,23);1-4H;1H.
What are the key properties of 7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-cyanobenzenesulfonyl chloride;hydrochloride?
7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-cyanobenzenesulfonyl chloride;hydrochloride has a molecular weight of 576.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-cyanobenzenesulfonyl chloride;hydrochloride is sourced from PubChem (CID 159461591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).