N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide

C28H29N5O2S — CID 44814783

IUPACN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccccc1
InChIInChI=1S/C28H29N5O2S/c34-36(35,24-14-8-3-9-15-24)32-27-25-21-33(20-23-12-6-2-7-13-23)19-17-26(25)30-28(31-27)29-18-16-22-10-4-1-5-11-22/h1-15H,16-21H2,(H2,29,30,31,32)
InChIKeyOKRMUEPTQQXUAD-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.49
Rot. Bonds9

About N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide

N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 44814783) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide
PubChem CID44814783
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC NameN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccccc1
InChIInChI=1S/C28H29N5O2S/c34-36(35,24-14-8-3-9-15-24)32-27-25-21-33(20-23-12-6-2-7-13-23)19-17-26(25)30-28(31-27)29-18-16-22-10-4-1-5-11-22/h1-15H,16-21H2,(H2,29,30,31,32)
InChIKeyOKRMUEPTQQXUAD-UHFFFAOYSA-N
XLogP4.49
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]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 N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide (CID 44814783) is N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide is O=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccccc1.
What is the InChIKey of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is OKRMUEPTQQXUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c34-36(35,24-14-8-3-9-15-24)32-27-25-21-33(20-23-12-6-2-7-13-23)19-17-26(25)30-28(31-27)29-18-16-22-10-4-1-5-11-22/h1-15H,16-21H2,(H2,29,30,31,32).
What are the key properties of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide?
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 499.64 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 44814783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).