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

C29H31N5O2S — CID 44817179

IUPACN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylbenzenesulfonamide
SMILESCN(c1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H31N5O2S/c1-33(37(35,36)25-15-9-4-10-16-25)28-26-22-34(21-24-13-7-3-8-14-24)20-18-27(26)31-29(32-28)30-19-17-23-11-5-2-6-12-23/h2-16H,17-22H2,1H3,(H,30,31,32)
InChIKeyYEPDPNGYRUYEKC-UHFFFAOYSA-N
MW513.67 g/mol
LogP4.51
Rot. Bonds9

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

N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylbenzenesulfonamide (PubChem CID 44817179) 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]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylbenzenesulfonamide
PubChem CID44817179
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]-N-methylbenzenesulfonamide
SMILESCN(c1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H31N5O2S/c1-33(37(35,36)25-15-9-4-10-16-25)28-26-22-34(21-24-13-7-3-8-14-24)20-18-27(26)31-29(32-28)30-19-17-23-11-5-2-6-12-23/h2-16H,17-22H2,1H3,(H,30,31,32)
InChIKeyYEPDPNGYRUYEKC-UHFFFAOYSA-N
XLogP4.51
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 54.51
H-Bond Donors ≤ 51
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]-N-methylbenzenesulfonamide?
The IUPAC name of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylbenzenesulfonamide (CID 44817179) is N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylbenzenesulfonamide is CN(c1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylbenzenesulfonamide?
The InChIKey is YEPDPNGYRUYEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2S/c1-33(37(35,36)25-15-9-4-10-16-25)28-26-22-34(21-24-13-7-3-8-14-24)20-18-27(26)31-29(32-28)30-19-17-23-11-5-2-6-12-23/h2-16H,17-22H2,1H3,(H,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]-N-methylbenzenesulfonamide?
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylbenzenesulfonamide has a molecular weight of 513.67 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 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]-N-methylbenzenesulfonamide is sourced from PubChem (CID 44817179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).