4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide

C23H22N4O3S — CID 22509105

IUPAC4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cn2cnc3c(c2=O)CN(CC#Cc2ccccc2)CC3)cc1
InChIInChI=1S/C23H22N4O3S/c24-31(29,30)20-10-8-19(9-11-20)15-27-17-25-22-12-14-26(16-21(22)23(27)28)13-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11,17H,12-16H2,(H2,24,29,30)
InChIKeyDNPDYEHWYKEJHV-UHFFFAOYSA-N
MW434.52 g/mol
LogP1.35
Rot. Bonds4

About 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide

4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide (PubChem CID 22509105) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide
PubChem CID22509105
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cn2cnc3c(c2=O)CN(CC#Cc2ccccc2)CC3)cc1
InChIInChI=1S/C23H22N4O3S/c24-31(29,30)20-10-8-19(9-11-20)15-27-17-25-22-12-14-26(16-21(22)23(27)28)13-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11,17H,12-16H2,(H2,24,29,30)
InChIKeyDNPDYEHWYKEJHV-UHFFFAOYSA-N
XLogP1.35
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide (CID 22509105) is 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(Cn2cnc3c(c2=O)CN(CC#Cc2ccccc2)CC3)cc1.
What is the InChIKey of 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is DNPDYEHWYKEJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c24-31(29,30)20-10-8-19(9-11-20)15-27-17-25-22-12-14-26(16-21(22)23(27)28)13-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11,17H,12-16H2,(H2,24,29,30).
What are the key properties of 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?
4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 434.52 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 22509105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).