2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C19H22N6O5S — CID 1077826

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n(C)c1=O
InChIInChI=1S/C19H22N6O5S/c1-22-17-16(18(27)23(2)19(22)28)24(12-20-17)11-15(26)21-13-5-7-14(8-6-13)31(29,30)25-9-3-4-10-25/h5-8,12H,3-4,9-11H2,1-2H3,(H,21,26)
InChIKeyKDZNUMNJHWSECS-UHFFFAOYSA-N
MW446.49 g/mol
LogP-0.14
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 1077826) has the molecular formula C19H22N6O5S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID1077826
Molecular FormulaC19H22N6O5S
Molecular Weight446.49 g/mol
Exact Mass446.14
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n(C)c1=O
InChIInChI=1S/C19H22N6O5S/c1-22-17-16(18(27)23(2)19(22)28)24(12-20-17)11-15(26)21-13-5-7-14(8-6-13)31(29,30)25-9-3-4-10-25/h5-8,12H,3-4,9-11H2,1-2H3,(H,21,26)
InChIKeyKDZNUMNJHWSECS-UHFFFAOYSA-N
XLogP-0.14
TPSA128.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 1077826) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is KDZNUMNJHWSECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O5S/c1-22-17-16(18(27)23(2)19(22)28)24(12-20-17)11-15(26)21-13-5-7-14(8-6-13)31(29,30)25-9-3-4-10-25/h5-8,12H,3-4,9-11H2,1-2H3,(H,21,26).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 446.49 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 1077826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).