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

C26H35N7O5S2 — CID 87353965

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

ethyl 2-[[4-[ethyl(2-hydroxyethyl)amino]-8-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87353965) has the molecular formula C26H35N7O5S2 and a molecular weight of 589.74 g/mol. Its IUPAC name is ethyl 2-[[4-[ethyl(2-hydroxyethyl)amino]-8-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[ethyl(2-hydroxyethyl)amino]-8-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 87353965
• Molecular Formula: C26H35N7O5S2
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.21
• IUPAC Name: ethyl 2-[[4-[ethyl(2-hydroxyethyl)amino]-8-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(N(CC)CCO)c3c(n2)N(Cc2ccc(S(=O)(=O)NC)cc2)CCC3)nc1C
• InChI: InChI=1S/C26H35N7O5S2/c1-5-32(14-15-34)22-20-8-7-13-33(16-18-9-11-19(12-10-18)40(36,37)27-4)23(20)30-25(29-22)31-26-28-17(3)21(39-26)24(35)38-6-2/h9-12,27,34H,5-8,13-16H2,1-4H3,(H,28,29,30,31)
• InChIKey: XESKPSCYHHNVKB-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 149.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-[ethyl(2-hydroxyethyl)amino]-8-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87353965) is ethyl 2-[[4-[ethyl(2-hydroxyethyl)amino]-8-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[[4-[ethyl(2-hydroxyethyl)amino]-8-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N(CC)CCO)c3c(n2)N(Cc2ccc(S(=O)(=O)NC)cc2)CCC3)nc1C.

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

The InChIKey is XESKPSCYHHNVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O5S2/c1-5-32(14-15-34)22-20-8-7-13-33(16-18-9-11-19(12-10-18)40(36,37)27-4)23(20)30-25(29-22)31-26-28-17(3)21(39-26)24(35)38-6-2/h9-12,27,34H,5-8,13-16H2,1-4H3,(H,28,29,30,31).

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

ethyl 2-[[4-[ethyl(2-hydroxyethyl)amino]-8-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 589.74 g/mol, XLogP of 2.84, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[ethyl(2-hydroxyethyl)amino]-8-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87353965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).