ethyl 2-[[6-benzyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C28H31N7O4S2 — CID 10121330

About ethyl 2-[[6-benzyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[6-benzyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 10121330) has the molecular formula C28H31N7O4S2 and a molecular weight of 593.74 g/mol. Its IUPAC name is ethyl 2-[[6-benzyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[6-benzyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 10121330
• Molecular Formula: C28H31N7O4S2
• Molecular Weight: 593.74 g/mol
• Exact Mass: 593.19
• IUPAC Name: ethyl 2-[[6-benzyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc3c(c(NCc4ccc(S(N)(=O)=O)cc4)n2)CN(Cc2ccccc2)CC3)nc1C
• InChI: InChI=1S/C28H31N7O4S2/c1-3-39-26(36)24-18(2)31-28(40-24)34-27-32-23-13-14-35(16-20-7-5-4-6-8-20)17-22(23)25(33-27)30-15-19-9-11-21(12-10-19)41(29,37)38/h4-12H,3,13-17H2,1-2H3,(H2,29,37,38)(H2,30,31,32,33,34)
• InChIKey: WZUNCCYIBWVAMD-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 152.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.74
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-benzyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[6-benzyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 10121330) is ethyl 2-[[6-benzyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[6-benzyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[6-benzyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc3c(c(NCc4ccc(S(N)(=O)=O)cc4)n2)CN(Cc2ccccc2)CC3)nc1C.

What is the InChIKey of ethyl 2-[[6-benzyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is WZUNCCYIBWVAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4S2/c1-3-39-26(36)24-18(2)31-28(40-24)34-27-32-23-13-14-35(16-20-7-5-4-6-8-20)17-22(23)25(33-27)30-15-19-9-11-21(12-10-19)41(29,37)38/h4-12H,3,13-17H2,1-2H3,(H2,29,37,38)(H2,30,31,32,33,34).

What are the key properties of ethyl 2-[[6-benzyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[6-benzyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 593.74 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-benzyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10121330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).