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

C28H33FN8O4S — CID 118340250

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]-5-ethyl-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(Nc2nc(N3CC4CC3CC4N)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)nc1C(=O)O
InChIInChI=1S/C28H33FN8O4S/c1-6-18-21(24(38)39)32-26(42-18)35-25-33-22-19(23(34-25)37-11-12-7-14(37)10-16(12)30)15-8-13(29)9-17(20(15)31-22)36(5)27(40)41-28(2,3)4/h8-9,12,14,16H,6-7,10-11,30H2,1-5H3,(H,38,39)(H2,31,32,33,34,35)
InChIKeyRZQUBZLJXQBTDG-UHFFFAOYSA-N
MW596.69 g/mol
LogP5.01
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]-5-ethyl-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]-5-ethyl-1,3-thiazole-4-carboxylic acid (PubChem CID 118340250) has the molecular formula C28H33FN8O4S and a molecular weight of 596.69 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]-5-ethyl-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]-5-ethyl-1,3-thiazole-4-carboxylic acid
PubChem CID118340250
Molecular FormulaC28H33FN8O4S
Molecular Weight596.69 g/mol
Exact Mass596.23
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]-5-ethyl-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(Nc2nc(N3CC4CC3CC4N)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)nc1C(=O)O
InChIInChI=1S/C28H33FN8O4S/c1-6-18-21(24(38)39)32-26(42-18)35-25-33-22-19(23(34-25)37-11-12-7-14(37)10-16(12)30)15-8-13(29)9-17(20(15)31-22)36(5)27(40)41-28(2,3)4/h8-9,12,14,16H,6-7,10-11,30H2,1-5H3,(H,38,39)(H2,31,32,33,34,35)
InChIKeyRZQUBZLJXQBTDG-UHFFFAOYSA-N
XLogP5.01
TPSA162.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 55.01
H-Bond Donors ≤ 54
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]-5-ethyl-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]-5-ethyl-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]-5-ethyl-1,3-thiazole-4-carboxylic acid (CID 118340250) 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]-5-ethyl-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]-5-ethyl-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]-5-ethyl-1,3-thiazole-4-carboxylic acid is CCc1sc(Nc2nc(N3CC4CC3CC4N)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)nc1C(=O)O.
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]-5-ethyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is RZQUBZLJXQBTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O4S/c1-6-18-21(24(38)39)32-26(42-18)35-25-33-22-19(23(34-25)37-11-12-7-14(37)10-16(12)30)15-8-13(29)9-17(20(15)31-22)36(5)27(40)41-28(2,3)4/h8-9,12,14,16H,6-7,10-11,30H2,1-5H3,(H,38,39)(H2,31,32,33,34,35).
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]-5-ethyl-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]-5-ethyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 596.69 g/mol, XLogP of 5.01, 6 rotatable bonds, 4 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]-5-ethyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 118340250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).