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

C29H31N5O2S — CID 52949566

IUPACN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C29H31N5O2S/c1-22-10-8-9-15-27(22)37(35,36)33-28-25-21-34(20-24-13-6-3-7-14-24)19-17-26(25)31-29(32-28)30-18-16-23-11-4-2-5-12-23/h2-15H,16-21H2,1H3,(H2,30,31,32,33)
InChIKeyCPLHXNCPKTZFBE-UHFFFAOYSA-N
MW513.67 g/mol
LogP4.80
Rot. Bonds9

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

N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-methylbenzenesulfonamide (PubChem CID 52949566) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-methylbenzenesulfonamide
PubChem CID52949566
Molecular FormulaC29H31N5O2S
Molecular Weight513.67 g/mol
Exact Mass513.22
IUPAC NameN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C29H31N5O2S/c1-22-10-8-9-15-27(22)37(35,36)33-28-25-21-34(20-24-13-6-3-7-14-24)19-17-26(25)31-29(32-28)30-18-16-23-11-4-2-5-12-23/h2-15H,16-21H2,1H3,(H2,30,31,32,33)
InChIKeyCPLHXNCPKTZFBE-UHFFFAOYSA-N
XLogP4.80
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-2-methylbenzenesulfonamide?
The IUPAC name of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-methylbenzenesulfonamide (CID 52949566) is N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2.
What is the InChIKey of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-methylbenzenesulfonamide?
The InChIKey is CPLHXNCPKTZFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2S/c1-22-10-8-9-15-27(22)37(35,36)33-28-25-21-34(20-24-13-6-3-7-14-24)19-17-26(25)31-29(32-28)30-18-16-23-11-4-2-5-12-23/h2-15H,16-21H2,1H3,(H2,30,31,32,33).
What are the key properties of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-methylbenzenesulfonamide?
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-methylbenzenesulfonamide has a molecular weight of 513.67 g/mol, XLogP of 4.80, 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]-2-methylbenzenesulfonamide is sourced from PubChem (CID 52949566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).