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

C28H27Cl2N5O2S — CID 52948152

IUPACN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,3-dichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1cccc(Cl)c1Cl
InChIInChI=1S/C28H27Cl2N5O2S/c29-23-12-7-13-25(26(23)30)38(36,37)34-27-22-19-35(18-21-10-5-2-6-11-21)17-15-24(22)32-28(33-27)31-16-14-20-8-3-1-4-9-20/h1-13H,14-19H2,(H2,31,32,33,34)
InChIKeyBBZQQIIXPAFLPQ-UHFFFAOYSA-N
MW568.53 g/mol
LogP5.80
Rot. Bonds9

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

N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,3-dichlorobenzenesulfonamide (PubChem CID 52948152) has the molecular formula C28H27Cl2N5O2S and a molecular weight of 568.53 g/mol. Its IUPAC name is N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,3-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,3-dichlorobenzenesulfonamide
PubChem CID52948152
Molecular FormulaC28H27Cl2N5O2S
Molecular Weight568.53 g/mol
Exact Mass567.13
IUPAC NameN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,3-dichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1cccc(Cl)c1Cl
InChIInChI=1S/C28H27Cl2N5O2S/c29-23-12-7-13-25(26(23)30)38(36,37)34-27-22-19-35(18-21-10-5-2-6-11-21)17-15-24(22)32-28(33-27)31-16-14-20-8-3-1-4-9-20/h1-13H,14-19H2,(H2,31,32,33,34)
InChIKeyBBZQQIIXPAFLPQ-UHFFFAOYSA-N
XLogP5.80
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 55.80
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]-2,3-dichlorobenzenesulfonamide?
The IUPAC name of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,3-dichlorobenzenesulfonamide (CID 52948152) is N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,3-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,3-dichlorobenzenesulfonamide?
The canonical SMILES for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,3-dichlorobenzenesulfonamide is O=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,3-dichlorobenzenesulfonamide?
The InChIKey is BBZQQIIXPAFLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5O2S/c29-23-12-7-13-25(26(23)30)38(36,37)34-27-22-19-35(18-21-10-5-2-6-11-21)17-15-24(22)32-28(33-27)31-16-14-20-8-3-1-4-9-20/h1-13H,14-19H2,(H2,31,32,33,34).
What are the key properties of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,3-dichlorobenzenesulfonamide?
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,3-dichlorobenzenesulfonamide has a molecular weight of 568.53 g/mol, XLogP of 5.80, 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]-2,3-dichlorobenzenesulfonamide is sourced from PubChem (CID 52948152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).