5-ethyl-2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylic acid

C33H41FN8O6S — CID 90046372

IUPAC5-ethyl-2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(Nc2nc(N3CC4CC3CC4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)nc1C(=O)O
InChIInChI=1S/C33H41FN8O6S/c1-9-21-24(27(43)44)37-29(49-21)40-28-38-25-22(18-11-16(34)12-20(23(18)36-25)41(8)31(46)48-33(5,6)7)26(39-28)42-14-15-10-17(42)13-19(15)35-30(45)47-32(2,3)4/h11-12,15,17,19H,9-10,13-14H2,1-8H3,(H,35,45)(H,43,44)(H2,36,37,38,39,40)
InChIKeyIOGUGKZYUPFJQK-UHFFFAOYSA-N
MW696.81 g/mol
LogP6.57
Rot. Bonds7

About 5-ethyl-2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylic acid

5-ethyl-2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 90046372) has the molecular formula C33H41FN8O6S and a molecular weight of 696.81 g/mol. Its IUPAC name is 5-ethyl-2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID90046372
Molecular FormulaC33H41FN8O6S
Molecular Weight696.81 g/mol
Exact Mass696.29
IUPAC Name5-ethyl-2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(Nc2nc(N3CC4CC3CC4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)nc1C(=O)O
InChIInChI=1S/C33H41FN8O6S/c1-9-21-24(27(43)44)37-29(49-21)40-28-38-25-22(18-11-16(34)12-20(23(18)36-25)41(8)31(46)48-33(5,6)7)26(39-28)42-14-15-10-17(42)13-19(15)35-30(45)47-32(2,3)4/h11-12,15,17,19H,9-10,13-14H2,1-8H3,(H,35,45)(H,43,44)(H2,36,37,38,39,40)
InChIKeyIOGUGKZYUPFJQK-UHFFFAOYSA-N
XLogP6.57
TPSA174.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 5-ethyl-2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylic acid (CID 90046372) is 5-ethyl-2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylic acid is CCc1sc(Nc2nc(N3CC4CC3CC4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)nc1C(=O)O.
What is the InChIKey of 5-ethyl-2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IOGUGKZYUPFJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN8O6S/c1-9-21-24(27(43)44)37-29(49-21)40-28-38-25-22(18-11-16(34)12-20(23(18)36-25)41(8)31(46)48-33(5,6)7)26(39-28)42-14-15-10-17(42)13-19(15)35-30(45)47-32(2,3)4/h11-12,15,17,19H,9-10,13-14H2,1-8H3,(H,35,45)(H,43,44)(H2,36,37,38,39,40).
What are the key properties of 5-ethyl-2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylic acid?
5-ethyl-2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 696.81 g/mol, XLogP of 6.57, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 90046372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).