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

C26H32N4O2S — CID 22509117

IUPACN,N-dimethyl-4-[[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(=O)(=O)N(C)C)cc2)CC2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C26H32N4O2S/c1-27(2)33(31,32)25-13-11-23(12-14-25)18-30-20-24-19-29(17-15-26(24)28(3)21-30)16-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-14H,15-21H2,1-3H3
InChIKeyHQISMQQGGFTEQT-UHFFFAOYSA-N
MW464.64 g/mol
LogP2.65
Rot. Bonds5

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

N,N-dimethyl-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 22509117) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is N,N-dimethyl-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 NameN,N-dimethyl-4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide
PubChem CID22509117
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC NameN,N-dimethyl-4-[[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(=O)(=O)N(C)C)cc2)CC2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C26H32N4O2S/c1-27(2)33(31,32)25-13-11-23(12-14-25)18-30-20-24-19-29(17-15-26(24)28(3)21-30)16-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-14H,15-21H2,1-3H3
InChIKeyHQISMQQGGFTEQT-UHFFFAOYSA-N
XLogP2.65
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 52.65
H-Bond Donors ≤ 50
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 N,N-dimethyl-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 N,N-dimethyl-4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide (CID 22509117) is N,N-dimethyl-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 N,N-dimethyl-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 N,N-dimethyl-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(=O)(=O)N(C)C)cc2)CC2=C1CCN(CC#Cc1ccccc1)C2.
What is the InChIKey of N,N-dimethyl-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 HQISMQQGGFTEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-27(2)33(31,32)25-13-11-23(12-14-25)18-30-20-24-19-29(17-15-26(24)28(3)21-30)16-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-14H,15-21H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[[1-methyl-6-(3-phenylprop-2-ynyl)-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?
N,N-dimethyl-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 464.64 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-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 22509117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).