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

C22H27N7O4S2 — CID 10229651

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

ethyl 4-methyl-2-[[6-methyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 10229651) has the molecular formula C22H27N7O4S2 and a molecular weight of 517.64 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[6-methyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[[6-methyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 10229651
• Molecular Formula: C22H27N7O4S2
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.16
• IUPAC Name: ethyl 4-methyl-2-[[6-methyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc3c(c(NCc4ccc(S(N)(=O)=O)cc4)n2)CN(C)CC3)nc1C
• InChI: InChI=1S/C22H27N7O4S2/c1-4-33-20(30)18-13(2)25-22(34-18)28-21-26-17-9-10-29(3)12-16(17)19(27-21)24-11-14-5-7-15(8-6-14)35(23,31)32/h5-8H,4,9-12H2,1-3H3,(H2,23,31,32)(H2,24,25,26,27,28)
• InChIKey: ZHURDHOHWZRCQJ-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 152.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 4-methyl-2-[[6-methyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 10229651) is ethyl 4-methyl-2-[[6-methyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

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

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

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

The InChIKey is ZHURDHOHWZRCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4S2/c1-4-33-20(30)18-13(2)25-22(34-18)28-21-26-17-9-10-29(3)12-16(17)19(27-21)24-11-14-5-7-15(8-6-14)35(23,31)32/h5-8H,4,9-12H2,1-3H3,(H2,23,31,32)(H2,24,25,26,27,28).

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

ethyl 4-methyl-2-[[6-methyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 517.64 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[[6-methyl-4-[(4-sulfamoylphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10229651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).