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

C28H28ClN5O2S — CID 44814589

IUPACN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccccc1Cl
InChIInChI=1S/C28H28ClN5O2S/c29-24-13-7-8-14-26(24)37(35,36)33-27-23-20-34(19-22-11-5-2-6-12-22)18-16-25(23)31-28(32-27)30-17-15-21-9-3-1-4-10-21/h1-14H,15-20H2,(H2,30,31,32,33)
InChIKeyPNHUGZMLKGBKJF-UHFFFAOYSA-N
MW534.09 g/mol
LogP5.14
Rot. Bonds9

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

N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-chlorobenzenesulfonamide (PubChem CID 44814589) has the molecular formula C28H28ClN5O2S and a molecular weight of 534.09 g/mol. Its IUPAC name is N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-chlorobenzenesulfonamide
PubChem CID44814589
Molecular FormulaC28H28ClN5O2S
Molecular Weight534.09 g/mol
Exact Mass533.17
IUPAC NameN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccccc1Cl
InChIInChI=1S/C28H28ClN5O2S/c29-24-13-7-8-14-26(24)37(35,36)33-27-23-20-34(19-22-11-5-2-6-12-22)18-16-25(23)31-28(32-27)30-17-15-21-9-3-1-4-10-21/h1-14H,15-20H2,(H2,30,31,32,33)
InChIKeyPNHUGZMLKGBKJF-UHFFFAOYSA-N
XLogP5.14
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.09
LogP ≤ 55.14
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-chlorobenzenesulfonamide?
The IUPAC name of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-chlorobenzenesulfonamide (CID 44814589) is N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-chlorobenzenesulfonamide is O=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccccc1Cl.
What is the InChIKey of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-chlorobenzenesulfonamide?
The InChIKey is PNHUGZMLKGBKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O2S/c29-24-13-7-8-14-26(24)37(35,36)33-27-23-20-34(19-22-11-5-2-6-12-22)18-16-25(23)31-28(32-27)30-17-15-21-9-3-1-4-10-21/h1-14H,15-20H2,(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-chlorobenzenesulfonamide?
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-chlorobenzenesulfonamide has a molecular weight of 534.09 g/mol, XLogP of 5.14, 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-chlorobenzenesulfonamide is sourced from PubChem (CID 44814589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).