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

C24H22Cl2N6O7S — CID 160908087

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

7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methyl 2-chlorosulfonylbenzoate;hydrochloride (PubChem CID 160908087) has the molecular formula C24H22Cl2N6O7S and a molecular weight of 609.45 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;methyl 2-chlorosulfonylbenzoate;hydrochloride.

Molecular Properties

• Compound Name: 7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methyl 2-chlorosulfonylbenzoate;hydrochloride
• PubChem CID: 160908087
• Molecular Formula: C24H22Cl2N6O7S
• Molecular Weight: 609.45 g/mol
• Exact Mass: 608.06
• IUPAC Name: 7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methyl 2-chlorosulfonylbenzoate;hydrochloride
• SMILES: COC(=O)c1ccccc1S(=O)(=O)Cl.Cl.Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12
• InChI: InChI=1S/C16H14N6O3.C8H7ClO4S.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;1-13-8(10)6-4-2-3-5-7(6)14(9,11)12;/h1-3,5,7,18H,4,6,17H2,(H,19,24)(H,22,23);2-5H,1H3;1H
• InChIKey: ISDLKTATHKUGNX-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 195.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.45
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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;methyl 2-chlorosulfonylbenzoate;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;methyl 2-chlorosulfonylbenzoate;hydrochloride (CID 160908087) is 7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methyl 2-chlorosulfonylbenzoate;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;methyl 2-chlorosulfonylbenzoate;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;methyl 2-chlorosulfonylbenzoate;hydrochloride is COC(=O)c1ccccc1S(=O)(=O)Cl.Cl.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;methyl 2-chlorosulfonylbenzoate;hydrochloride?

The InChIKey is ISDLKTATHKUGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3.C8H7ClO4S.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;1-13-8(10)6-4-2-3-5-7(6)14(9,11)12;/h1-3,5,7,18H,4,6,17H2,(H,19,24)(H,22,23);2-5H,1H3;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;methyl 2-chlorosulfonylbenzoate;hydrochloride?

7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methyl 2-chlorosulfonylbenzoate;hydrochloride has a molecular weight of 609.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 4 hydrogen bond donors, and 10 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;methyl 2-chlorosulfonylbenzoate;hydrochloride is sourced from PubChem (CID 160908087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).