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

C28H33FN8O4S — CID 118340249

IUPACethyl 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
SMILESCCOC(=O)c1csc(Nc2nc(N3CC4CC3CC4N)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)n1
InChIInChI=1S/C28H33FN8O4S/c1-6-40-24(38)18-12-42-26(31-18)35-25-33-22-20(23(34-25)37-11-13-7-15(37)10-17(13)30)16-8-14(29)9-19(21(16)32-22)36(5)27(39)41-28(2,3)4/h8-9,12-13,15,17H,6-7,10-11,30H2,1-5H3,(H2,31,32,33,34,35)
InChIKeyDRCCHUPSKBHDGM-UHFFFAOYSA-N
MW596.69 g/mol
LogP4.92
Rot. Bonds6

About 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

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 (PubChem CID 118340249) has the molecular formula C28H33FN8O4S and a molecular weight of 596.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID118340249
Molecular FormulaC28H33FN8O4S
Molecular Weight596.69 g/mol
Exact Mass596.23
IUPAC Nameethyl 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
SMILESCCOC(=O)c1csc(Nc2nc(N3CC4CC3CC4N)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)n1
InChIInChI=1S/C28H33FN8O4S/c1-6-40-24(38)18-12-42-26(31-18)35-25-33-22-20(23(34-25)37-11-13-7-15(37)10-17(13)30)16-8-14(29)9-19(21(16)32-22)36(5)27(39)41-28(2,3)4/h8-9,12-13,15,17H,6-7,10-11,30H2,1-5H3,(H2,31,32,33,34,35)
InChIKeyDRCCHUPSKBHDGM-UHFFFAOYSA-N
XLogP4.92
TPSA151.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1csc(Nc2nc(N3CC4CC3CC4N)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)n1.
What is the InChIKey of 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?
The InChIKey is DRCCHUPSKBHDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O4S/c1-6-40-24(38)18-12-42-26(31-18)35-25-33-22-20(23(34-25)37-11-13-7-15(37)10-17(13)30)16-8-14(29)9-19(21(16)32-22)36(5)27(39)41-28(2,3)4/h8-9,12-13,15,17H,6-7,10-11,30H2,1-5H3,(H2,31,32,33,34,35).
What are the key properties of 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?
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 has a molecular weight of 596.69 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118340249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).