[2-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid

C29H33FN8O6S — CID 123771059

IUPAC[2-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
SMILESCCOC(=O)c1csc(Nc2nc(N3CC4CC3CC4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)O)cc(F)cc23)n1
InChIInChI=1S/C29H33FN8O6S/c1-6-43-24(39)18-12-45-26(31-18)36-25-34-22-20(16-8-14(30)9-19(21(16)33-22)37(5)28(41)42)23(35-25)38-11-13-7-15(38)10-17(13)32-27(40)44-29(2,3)4/h8-9,12-13,15,17H,6-7,10-11H2,1-5H3,(H,32,40)(H,41,42)(H2,31,33,34,35,36)
InChIKeyTXXPHDJEUXHXOP-UHFFFAOYSA-N
MW640.70 g/mol
LogP5.23
Rot. Bonds7

About [2-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid

[2-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid (PubChem CID 123771059) has the molecular formula C29H33FN8O6S and a molecular weight of 640.70 g/mol. Its IUPAC name is [2-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
PubChem CID123771059
Molecular FormulaC29H33FN8O6S
Molecular Weight640.70 g/mol
Exact Mass640.22
IUPAC Name[2-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
SMILESCCOC(=O)c1csc(Nc2nc(N3CC4CC3CC4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)O)cc(F)cc23)n1
InChIInChI=1S/C29H33FN8O6S/c1-6-43-24(39)18-12-45-26(31-18)36-25-34-22-20(16-8-14(30)9-19(21(16)33-22)37(5)28(41)42)23(35-25)38-11-13-7-15(38)10-17(13)32-27(40)44-29(2,3)4/h8-9,12-13,15,17H,6-7,10-11H2,1-5H3,(H,32,40)(H,41,42)(H2,31,33,34,35,36)
InChIKeyTXXPHDJEUXHXOP-UHFFFAOYSA-N
XLogP5.23
TPSA174.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.70
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [2-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid with MolForge

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Launch Full Analysis

Related Compounds

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
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-carboxylate
CID 90046371
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
methyl 2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylate
CID 90066173
ethyl 2-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
CID 90066177
2-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid
CID 90066182
methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-2-carboxylate
CID 90066376
ethyl 2-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(1R,4R,5R)-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-carboxylate
CID 90066413
ethyl 2-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
CID 90066438
2-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]amino]-2-ethyl-3H-1,3-thiazole-4-carboxylic acid
CID 118340247
ethyl 2-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
CID 118340249
2-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]amino]-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 118340250

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
The IUPAC name of [2-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid (CID 123771059) is [2-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid.
What is the SMILES notation for [2-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
The canonical SMILES for [2-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid is CCOC(=O)c1csc(Nc2nc(N3CC4CC3CC4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)O)cc(F)cc23)n1.
What is the InChIKey of [2-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
The InChIKey is TXXPHDJEUXHXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O6S/c1-6-43-24(39)18-12-45-26(31-18)36-25-34-22-20(16-8-14(30)9-19(21(16)33-22)37(5)28(41)42)23(35-25)38-11-13-7-15(38)10-17(13)32-27(40)44-29(2,3)4/h8-9,12-13,15,17H,6-7,10-11H2,1-5H3,(H,32,40)(H,41,42)(H2,31,33,34,35,36).
What are the key properties of [2-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
[2-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid has a molecular weight of 640.70 g/mol, XLogP of 5.23, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-6-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid is sourced from PubChem (CID 123771059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).