ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C28H37N7O5S2 — CID 87353493

About ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87353493) has the molecular formula C28H37N7O5S2 and a molecular weight of 615.78 g/mol. Its IUPAC name is ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 87353493
• Molecular Formula: C28H37N7O5S2
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.23
• IUPAC Name: ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc3c(c(N4CC(C)OC(C)C4)n2)CCCCN3Cc2ccc(S(N)(=O)=O)cc2)nc1C
• InChI: InChI=1S/C28H37N7O5S2/c1-5-39-26(36)23-19(4)30-28(41-23)33-27-31-24-22(25(32-27)35-14-17(2)40-18(3)15-35)8-6-7-13-34(24)16-20-9-11-21(12-10-20)42(29,37)38/h9-12,17-18H,5-8,13-16H2,1-4H3,(H2,29,37,38)(H,30,31,32,33)
• InChIKey: CEVKBDBJGDYIKC-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 152.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87353493) is ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc3c(c(N4CC(C)OC(C)C4)n2)CCCCN3Cc2ccc(S(N)(=O)=O)cc2)nc1C.

What is the InChIKey of ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is CEVKBDBJGDYIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O5S2/c1-5-39-26(36)23-19(4)30-28(41-23)33-27-31-24-22(25(32-27)35-14-17(2)40-18(3)15-35)8-6-7-13-34(24)16-20-9-11-21(12-10-20)42(29,37)38/h9-12,17-18H,5-8,13-16H2,1-4H3,(H2,29,37,38)(H,30,31,32,33).

What are the key properties of ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 615.78 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87353493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).