ethyl 2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate

C33H43FN8O6S — CID 123938487

About ethyl 2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 123938487) has the molecular formula C33H43FN8O6S and a molecular weight of 698.82 g/mol. Its IUPAC name is ethyl 2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 123938487
• Molecular Formula: C33H43FN8O6S
• Molecular Weight: 698.82 g/mol
• Exact Mass: 698.30
• IUPAC Name: ethyl 2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc(Nc2nc(N3CCC(NC(=O)OC(C)(C)C)CC3C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)n1
• InChI: InChI=1S/C33H43FN8O6S/c1-10-46-27(43)21-16-49-29(36-21)40-28-38-25-23(20-14-18(34)15-22(24(20)37-25)41(9)31(45)48-33(6,7)8)26(39-28)42-12-11-19(13-17(42)2)35-30(44)47-32(3,4)5/h14-17,19H,10-13H2,1-9H3,(H,35,44)(H2,36,37,38,39,40)
• InChIKey: IXXCJXRMIVIHFR-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 163.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.82
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate (CID 123938487) is ethyl 2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2nc(N3CCC(NC(=O)OC(C)(C)C)CC3C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)n1.

What is the InChIKey of ethyl 2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is IXXCJXRMIVIHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN8O6S/c1-10-46-27(43)21-16-49-29(36-21)40-28-38-25-23(20-14-18(34)15-22(24(20)37-25)41(9)31(45)48-33(6,7)8)26(39-28)42-12-11-19(13-17(42)2)35-30(44)47-32(3,4)5/h14-17,19H,10-13H2,1-9H3,(H,35,44)(H2,36,37,38,39,40).

What are the key properties of ethyl 2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?

ethyl 2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 698.82 g/mol, XLogP of 6.88, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 123938487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).