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

C28H27Cl2N5O2S — CID 52945265

IUPACN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,4-dichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H27Cl2N5O2S/c29-24-12-11-22(17-25(24)30)38(36,37)34-27-23-19-35(18-21-9-5-2-6-10-21)16-14-26(23)32-28(33-27)31-15-13-20-7-3-1-4-8-20/h1-12,17H,13-16,18-19H2,(H2,31,32,33,34)
InChIKeyMZKFOUXKXOJHJH-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]-3,4-dichlorobenzenesulfonamide

N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,4-dichlorobenzenesulfonamide (PubChem CID 52945265) 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]-3,4-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,4-dichlorobenzenesulfonamide
PubChem CID52945265
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]-3,4-dichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H27Cl2N5O2S/c29-24-12-11-22(17-25(24)30)38(36,37)34-27-23-19-35(18-21-9-5-2-6-10-21)16-14-26(23)32-28(33-27)31-15-13-20-7-3-1-4-8-20/h1-12,17H,13-16,18-19H2,(H2,31,32,33,34)
InChIKeyMZKFOUXKXOJHJH-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]-3,4-dichlorobenzenesulfonamide?
The IUPAC name of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,4-dichlorobenzenesulfonamide (CID 52945265) is N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,4-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,4-dichlorobenzenesulfonamide?
The canonical SMILES for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,4-dichlorobenzenesulfonamide is O=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,4-dichlorobenzenesulfonamide?
The InChIKey is MZKFOUXKXOJHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5O2S/c29-24-12-11-22(17-25(24)30)38(36,37)34-27-23-19-35(18-21-9-5-2-6-10-21)16-14-26(23)32-28(33-27)31-15-13-20-7-3-1-4-8-20/h1-12,17H,13-16,18-19H2,(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]-3,4-dichlorobenzenesulfonamide?
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,4-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]-3,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 52945265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).