ethyl 2-[[4-(8-amino-6-azabicyclo[3.2.2]nonan-6-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate

C25H29FN8O2S — CID 123644719

IUPACethyl 2-[[4-(8-amino-6-azabicyclo[3.2.2]nonan-6-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2nc(N3CC4CCCC3CC4N)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1
InChIInChI=1S/C25H29FN8O2S/c1-3-36-23(35)18-11-37-25(29-18)33-24-31-21-19(15-7-13(26)8-17(28-2)20(15)30-21)22(32-24)34-10-12-5-4-6-14(34)9-16(12)27/h7-8,11-12,14,16,28H,3-6,9-10,27H2,1-2H3,(H2,29,30,31,32,33)
InChIKeyBCDFKPZTVNLUAY-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.37
Rot. Bonds6

About ethyl 2-[[4-(8-amino-6-azabicyclo[3.2.2]nonan-6-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[4-(8-amino-6-azabicyclo[3.2.2]nonan-6-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 123644719) has the molecular formula C25H29FN8O2S and a molecular weight of 524.63 g/mol. Its IUPAC name is ethyl 2-[[4-(8-amino-6-azabicyclo[3.2.2]nonan-6-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(8-amino-6-azabicyclo[3.2.2]nonan-6-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
PubChem CID123644719
Molecular FormulaC25H29FN8O2S
Molecular Weight524.63 g/mol
Exact Mass524.21
IUPAC Nameethyl 2-[[4-(8-amino-6-azabicyclo[3.2.2]nonan-6-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2nc(N3CC4CCCC3CC4N)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1
InChIInChI=1S/C25H29FN8O2S/c1-3-36-23(35)18-11-37-25(29-18)33-24-31-21-19(15-7-13(26)8-17(28-2)20(15)30-21)22(32-24)34-10-12-5-4-6-14(34)9-16(12)27/h7-8,11-12,14,16,28H,3-6,9-10,27H2,1-2H3,(H2,29,30,31,32,33)
InChIKeyBCDFKPZTVNLUAY-UHFFFAOYSA-N
XLogP4.37
TPSA134.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[4-(8-amino-6-azabicyclo[3.2.2]nonan-6-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

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Ethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate
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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
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
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
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
ethyl 2-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylate
CID 118350074
methyl 2-[[4-(6-amino-3-bicyclo[3.2.0]heptanyl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylate
CID 118350077
2-[[4-(6-amino-3-bicyclo[3.2.0]heptanyl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid
CID 118350080

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(8-amino-6-azabicyclo[3.2.2]nonan-6-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[4-(8-amino-6-azabicyclo[3.2.2]nonan-6-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate (CID 123644719) is ethyl 2-[[4-(8-amino-6-azabicyclo[3.2.2]nonan-6-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(8-amino-6-azabicyclo[3.2.2]nonan-6-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-(8-amino-6-azabicyclo[3.2.2]nonan-6-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2nc(N3CC4CCCC3CC4N)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1.
What is the InChIKey of ethyl 2-[[4-(8-amino-6-azabicyclo[3.2.2]nonan-6-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is BCDFKPZTVNLUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O2S/c1-3-36-23(35)18-11-37-25(29-18)33-24-31-21-19(15-7-13(26)8-17(28-2)20(15)30-21)22(32-24)34-10-12-5-4-6-14(34)9-16(12)27/h7-8,11-12,14,16,28H,3-6,9-10,27H2,1-2H3,(H2,29,30,31,32,33).
What are the key properties of ethyl 2-[[4-(8-amino-6-azabicyclo[3.2.2]nonan-6-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[4-(8-amino-6-azabicyclo[3.2.2]nonan-6-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 524.63 g/mol, XLogP of 4.37, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(8-amino-6-azabicyclo[3.2.2]nonan-6-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 123644719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).