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

C23H27FN8O2S — CID 123876875

IUPACethyl 2-[[4-(4-amino-3-methylpiperidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2nc(N3CCC(N)C(C)C3)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1
InChIInChI=1S/C23H27FN8O2S/c1-4-34-21(33)16-10-35-23(27-16)31-22-29-19-17(13-7-12(24)8-15(26-3)18(13)28-19)20(30-22)32-6-5-14(25)11(2)9-32/h7-8,10-11,14,26H,4-6,9,25H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyJXBGVBIXKGHMPJ-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.84
Rot. Bonds6

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

ethyl 2-[[4-(4-amino-3-methylpiperidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 123876875) has the molecular formula C23H27FN8O2S and a molecular weight of 498.59 g/mol. Its IUPAC name is ethyl 2-[[4-(4-amino-3-methylpiperidin-1-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-(4-amino-3-methylpiperidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
PubChem CID123876875
Molecular FormulaC23H27FN8O2S
Molecular Weight498.59 g/mol
Exact Mass498.20
IUPAC Nameethyl 2-[[4-(4-amino-3-methylpiperidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2nc(N3CCC(N)C(C)C3)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1
InChIInChI=1S/C23H27FN8O2S/c1-4-34-21(33)16-10-35-23(27-16)31-22-29-19-17(13-7-12(24)8-15(26-3)18(13)28-19)20(30-22)32-6-5-14(25)11(2)9-32/h7-8,10-11,14,26H,4-6,9,25H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyJXBGVBIXKGHMPJ-UHFFFAOYSA-N
XLogP3.84
TPSA134.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[4-(4-amino-3-methylpiperidin-1-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

Ethyl 2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1,3-thiazole-4-carboxylate
CID 14013285
Ethyl 2-[2-(ethylcarbamoylamino)-6-(2-fluorophenyl)-9-methylpurin-8-yl]-1,3-thiazole-4-carboxylate
CID 25210712
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
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-amino-3-methylpiperidin-1-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-(4-amino-3-methylpiperidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate (CID 123876875) is ethyl 2-[[4-(4-amino-3-methylpiperidin-1-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-(4-amino-3-methylpiperidin-1-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-(4-amino-3-methylpiperidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2nc(N3CCC(N)C(C)C3)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1.
What is the InChIKey of ethyl 2-[[4-(4-amino-3-methylpiperidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is JXBGVBIXKGHMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O2S/c1-4-34-21(33)16-10-35-23(27-16)31-22-29-19-17(13-7-12(24)8-15(26-3)18(13)28-19)20(30-22)32-6-5-14(25)11(2)9-32/h7-8,10-11,14,26H,4-6,9,25H2,1-3H3,(H2,27,28,29,30,31).
What are the key properties of ethyl 2-[[4-(4-amino-3-methylpiperidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[4-(4-amino-3-methylpiperidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 498.59 g/mol, XLogP of 3.84, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-amino-3-methylpiperidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 123876875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).