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

C35H44N6O8S — CID 87353583

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

ethyl 4-methyl-2-[[9-[(3,4,5-trimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 87353583) has the molecular formula C35H44N6O8S and a molecular weight of 708.84 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[9-[(3,4,5-trimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[[9-[(3,4,5-trimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 87353583
• Molecular Formula: C35H44N6O8S
• Molecular Weight: 708.84 g/mol
• Exact Mass: 708.29
• IUPAC Name: ethyl 4-methyl-2-[[9-[(3,4,5-trimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(NCc3cc(OC)c(OC)c(OC)c3)c3c(n2)N(Cc2cc(OC)c(OC)c(OC)c2)CCCC3)nc1C
• InChI: InChI=1S/C35H44N6O8S/c1-9-49-33(42)30-20(2)37-35(50-30)40-34-38-31(36-18-21-14-24(43-3)28(47-7)25(15-21)44-4)23-12-10-11-13-41(32(23)39-34)19-22-16-26(45-5)29(48-8)27(17-22)46-6/h14-17H,9-13,18-19H2,1-8H3,(H2,36,37,38,39,40)
• InChIKey: QELNWSPZAADLQD-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 147.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.84
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of ethyl 4-methyl-2-[[9-[(3,4,5-trimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 87353583) is ethyl 4-methyl-2-[[9-[(3,4,5-trimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 4-methyl-2-[[9-[(3,4,5-trimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3cc(OC)c(OC)c(OC)c3)c3c(n2)N(Cc2cc(OC)c(OC)c(OC)c2)CCCC3)nc1C.

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

The InChIKey is QELNWSPZAADLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O8S/c1-9-49-33(42)30-20(2)37-35(50-30)40-34-38-31(36-18-21-14-24(43-3)28(47-7)25(15-21)44-4)23-12-10-11-13-41(32(23)39-34)19-22-16-26(45-5)29(48-8)27(17-22)46-6/h14-17H,9-13,18-19H2,1-8H3,(H2,36,37,38,39,40).

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

ethyl 4-methyl-2-[[9-[(3,4,5-trimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 708.84 g/mol, XLogP of 6.17, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[[9-[(3,4,5-trimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87353583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).