2-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]-3H-1,3-thiazole-4-carboxylic acid

C33H43FN8O6S — CID 90046369

IUPAC2-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]-3H-1,3-thiazole-4-carboxylic acid
SMILESCCC1(Nc2nc(N3CC4CC3CC4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)NC(C(=O)O)=CS1
InChIInChI=1S/C33H43FN8O6S/c1-9-33(39-21(15-49-33)27(43)44)40-28-37-25-23(19-11-17(34)12-22(24(19)36-25)41(8)30(46)48-32(5,6)7)26(38-28)42-14-16-10-18(42)13-20(16)35-29(45)47-31(2,3)4/h11-12,15-16,18,20,39H,9-10,13-14H2,1-8H3,(H,35,45)(H,43,44)(H2,36,37,38,40)
InChIKeyGBPQJMCDYOOJJD-UHFFFAOYSA-N
MW698.82 g/mol
LogP5.85
Rot. Bonds7

About 2-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]-3H-1,3-thiazole-4-carboxylic acid

2-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]-3H-1,3-thiazole-4-carboxylic acid (PubChem CID 90046369) has the molecular formula C33H43FN8O6S and a molecular weight of 698.82 g/mol. Its IUPAC name is 2-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]-3H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-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]-3H-1,3-thiazole-4-carboxylic acid
PubChem CID90046369
Molecular FormulaC33H43FN8O6S
Molecular Weight698.82 g/mol
Exact Mass698.30
IUPAC Name2-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]-3H-1,3-thiazole-4-carboxylic acid
SMILESCCC1(Nc2nc(N3CC4CC3CC4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)NC(C(=O)O)=CS1
InChIInChI=1S/C33H43FN8O6S/c1-9-33(39-21(15-49-33)27(43)44)40-28-37-25-23(19-11-17(34)12-22(24(19)36-25)41(8)30(46)48-32(5,6)7)26(38-28)42-14-16-10-18(42)13-20(16)35-29(45)47-31(2,3)4/h11-12,15-16,18,20,39H,9-10,13-14H2,1-8H3,(H,35,45)(H,43,44)(H2,36,37,38,40)
InChIKeyGBPQJMCDYOOJJD-UHFFFAOYSA-N
XLogP5.85
TPSA174.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 55.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-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]-3H-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-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]-3H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-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]-3H-1,3-thiazole-4-carboxylic acid (CID 90046369) is 2-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]-3H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-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]-3H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-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]-3H-1,3-thiazole-4-carboxylic acid is CCC1(Nc2nc(N3CC4CC3CC4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)NC(C(=O)O)=CS1.
What is the InChIKey of 2-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]-3H-1,3-thiazole-4-carboxylic acid?
The InChIKey is GBPQJMCDYOOJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN8O6S/c1-9-33(39-21(15-49-33)27(43)44)40-28-37-25-23(19-11-17(34)12-22(24(19)36-25)41(8)30(46)48-32(5,6)7)26(38-28)42-14-16-10-18(42)13-20(16)35-29(45)47-31(2,3)4/h11-12,15-16,18,20,39H,9-10,13-14H2,1-8H3,(H,35,45)(H,43,44)(H2,36,37,38,40).
What are the key properties of 2-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]-3H-1,3-thiazole-4-carboxylic acid?
2-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]-3H-1,3-thiazole-4-carboxylic acid has a molecular weight of 698.82 g/mol, XLogP of 5.85, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-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]-3H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 90046369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).