4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide

C24H28N4O2S — CID 22509189

IUPAC4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide
SMILESCN1CN(Cc2ccc(S(N)(=O)=O)cc2)CC2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C24H28N4O2S/c1-26-19-28(16-21-9-11-23(12-10-21)31(25,29)30)18-22-17-27(15-13-24(22)26)14-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12H,13-19H2,1H3,(H2,25,29,30)
InChIKeyBZMCTBIGYFMANM-UHFFFAOYSA-N
MW436.58 g/mol
LogP2.05
Rot. Bonds4

About 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide

4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide (PubChem CID 22509189) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide
PubChem CID22509189
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide
SMILESCN1CN(Cc2ccc(S(N)(=O)=O)cc2)CC2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C24H28N4O2S/c1-26-19-28(16-21-9-11-23(12-10-21)31(25,29)30)18-22-17-27(15-13-24(22)26)14-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12H,13-19H2,1H3,(H2,25,29,30)
InChIKeyBZMCTBIGYFMANM-UHFFFAOYSA-N
XLogP2.05
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide (CID 22509189) is 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide is CN1CN(Cc2ccc(S(N)(=O)=O)cc2)CC2=C1CCN(CC#Cc1ccccc1)C2.
What is the InChIKey of 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is BZMCTBIGYFMANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-26-19-28(16-21-9-11-23(12-10-21)31(25,29)30)18-22-17-27(15-13-24(22)26)14-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12H,13-19H2,1H3,(H2,25,29,30).
What are the key properties of 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?
4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 436.58 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 22509189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).