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

C28H35FN8O4S — CID 118340247

IUPAC2-[[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
SMILESCCC1(Nc2nc(N3CC4CC3CC4N)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)NC(C(=O)O)=CS1
InChIInChI=1S/C28H35FN8O4S/c1-6-28(34-18(12-42-28)24(38)39)35-25-32-22-20(23(33-25)37-11-13-7-15(37)10-17(13)30)16-8-14(29)9-19(21(16)31-22)36(5)26(40)41-27(2,3)4/h8-9,12-13,15,17,34H,6-7,10-11,30H2,1-5H3,(H,38,39)(H2,31,32,33,35)
InChIKeyWXHLEEWNBRZZFB-UHFFFAOYSA-N
MW598.71 g/mol
LogP4.29
Rot. Bonds6

About 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

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 (PubChem CID 118340247) has the molecular formula C28H35FN8O4S and a molecular weight of 598.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID118340247
Molecular FormulaC28H35FN8O4S
Molecular Weight598.71 g/mol
Exact Mass598.25
IUPAC Name2-[[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
SMILESCCC1(Nc2nc(N3CC4CC3CC4N)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)NC(C(=O)O)=CS1
InChIInChI=1S/C28H35FN8O4S/c1-6-28(34-18(12-42-28)24(38)39)35-25-32-22-20(23(33-25)37-11-13-7-15(37)10-17(13)30)16-8-14(29)9-19(21(16)31-22)36(5)26(40)41-27(2,3)4/h8-9,12-13,15,17,34H,6-7,10-11,30H2,1-5H3,(H,38,39)(H2,31,32,33,35)
InChIKeyWXHLEEWNBRZZFB-UHFFFAOYSA-N
XLogP4.29
TPSA161.73 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.71
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(Nc2nc(N3CC4CC3CC4N)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-[[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?
The InChIKey is WXHLEEWNBRZZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN8O4S/c1-6-28(34-18(12-42-28)24(38)39)35-25-32-22-20(23(33-25)37-11-13-7-15(37)10-17(13)30)16-8-14(29)9-19(21(16)31-22)36(5)26(40)41-27(2,3)4/h8-9,12-13,15,17,34H,6-7,10-11,30H2,1-5H3,(H,38,39)(H2,31,32,33,35).
What are the key properties of 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?
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 has a molecular weight of 598.71 g/mol, XLogP of 4.29, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118340247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).