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

C29H30ClN5O2S — CID 44814952

IUPACN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chloro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(NCCc3ccccc3)nc3c2CN(Cc2ccccc2)CC3)cc1Cl
InChIInChI=1S/C29H30ClN5O2S/c1-21-12-13-24(18-26(21)30)38(36,37)34-28-25-20-35(19-23-10-6-3-7-11-23)17-15-27(25)32-29(33-28)31-16-14-22-8-4-2-5-9-22/h2-13,18H,14-17,19-20H2,1H3,(H2,31,32,33,34)
InChIKeyDFADMUBUIAJWIU-UHFFFAOYSA-N
MW548.11 g/mol
LogP5.45
Rot. Bonds9

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

N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chloro-4-methylbenzenesulfonamide (PubChem CID 44814952) has the molecular formula C29H30ClN5O2S and a molecular weight of 548.11 g/mol. Its IUPAC name is N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chloro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chloro-4-methylbenzenesulfonamide
PubChem CID44814952
Molecular FormulaC29H30ClN5O2S
Molecular Weight548.11 g/mol
Exact Mass547.18
IUPAC NameN-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chloro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(NCCc3ccccc3)nc3c2CN(Cc2ccccc2)CC3)cc1Cl
InChIInChI=1S/C29H30ClN5O2S/c1-21-12-13-24(18-26(21)30)38(36,37)34-28-25-20-35(19-23-10-6-3-7-11-23)17-15-27(25)32-29(33-28)31-16-14-22-8-4-2-5-9-22/h2-13,18H,14-17,19-20H2,1H3,(H2,31,32,33,34)
InChIKeyDFADMUBUIAJWIU-UHFFFAOYSA-N
XLogP5.45
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.11
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-chlorobenzenesulfonamide
CID 44814589
N-(6-benzyl-2-(phenethylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)naphthalene-2-sulfonamide
CID 44817010
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chloro-2-methylbenzenesulfonamide
CID 50898538
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chlorobenzenesulfonamide
CID 52942018
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,4-dichlorobenzenesulfonamide
CID 52945265
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,3-dichlorobenzenesulfonamide
CID 52948152
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-methylbenzenesulfonamide
CID 52949566
4-(2-(2-(4-Chlorophenethylamino)quinazolin-4-ylamino)ethyl)benzenesulfonamide
CID 54584003
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4-chlorobenzenesulfonamide
CID 44814590
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]benzenesulfonamide
CID 44814783
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]naphthalene-1-sulfonamide
CID 44814953
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methylbenzenesulfonamide
CID 44817179

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-chloro-4-methylbenzenesulfonamide?
The IUPAC name of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chloro-4-methylbenzenesulfonamide (CID 44814952) is N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chloro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chloro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chloro-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nc(NCCc3ccccc3)nc3c2CN(Cc2ccccc2)CC3)cc1Cl.
What is the InChIKey of N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chloro-4-methylbenzenesulfonamide?
The InChIKey is DFADMUBUIAJWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O2S/c1-21-12-13-24(18-26(21)30)38(36,37)34-28-25-20-35(19-23-10-6-3-7-11-23)17-15-27(25)32-29(33-28)31-16-14-22-8-4-2-5-9-22/h2-13,18H,14-17,19-20H2,1H3,(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-chloro-4-methylbenzenesulfonamide?
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chloro-4-methylbenzenesulfonamide has a molecular weight of 548.11 g/mol, XLogP of 5.45, 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-chloro-4-methylbenzenesulfonamide is sourced from PubChem (CID 44814952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).