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]sulfanyl]-1,3-thiazole-4-carboxylate

C23H24FN7O2S2 — CID 118350092

IUPACethyl 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]sulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Sc2nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1
InChIInChI=1S/C23H24FN7O2S2/c1-3-33-21(32)16-9-34-23(27-16)35-22-29-19-17(13-5-11(24)6-15(26-2)18(13)28-19)20(30-22)31-8-10-4-12(31)7-14(10)25/h5-6,9-10,12,14,26H,3-4,7-8,25H2,1-2H3,(H,28,29,30)/t10-,12-,14-/m1/s1
InChIKeySQWNAVFNGBHZRS-MPKXVKKWSA-N
MW513.62 g/mol
LogP4.00
Rot. Bonds6

About 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]sulfanyl]-1,3-thiazole-4-carboxylate

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]sulfanyl]-1,3-thiazole-4-carboxylate (PubChem CID 118350092) has the molecular formula C23H24FN7O2S2 and a molecular weight of 513.62 g/mol. Its IUPAC name is 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]sulfanyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 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]sulfanyl]-1,3-thiazole-4-carboxylate
PubChem CID118350092
Molecular FormulaC23H24FN7O2S2
Molecular Weight513.62 g/mol
Exact Mass513.14
IUPAC Nameethyl 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]sulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Sc2nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1
InChIInChI=1S/C23H24FN7O2S2/c1-3-33-21(32)16-9-34-23(27-16)35-22-29-19-17(13-5-11(24)6-15(26-2)18(13)28-19)20(30-22)31-8-10-4-12(31)7-14(10)25/h5-6,9-10,12,14,26H,3-4,7-8,25H2,1-2H3,(H,28,29,30)/t10-,12-,14-/m1/s1
InChIKeySQWNAVFNGBHZRS-MPKXVKKWSA-N
XLogP4.00
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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]sulfanyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]sulfanyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of 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]sulfanyl]-1,3-thiazole-4-carboxylate (CID 118350092) is 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]sulfanyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 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]sulfanyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 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]sulfanyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Sc2nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1.
What is the InChIKey of 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]sulfanyl]-1,3-thiazole-4-carboxylate?
The InChIKey is SQWNAVFNGBHZRS-MPKXVKKWSA-N. The full InChI is InChI=1S/C23H24FN7O2S2/c1-3-33-21(32)16-9-34-23(27-16)35-22-29-19-17(13-5-11(24)6-15(26-2)18(13)28-19)20(30-22)31-8-10-4-12(31)7-14(10)25/h5-6,9-10,12,14,26H,3-4,7-8,25H2,1-2H3,(H,28,29,30)/t10-,12-,14-/m1/s1.
What are the key properties of 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]sulfanyl]-1,3-thiazole-4-carboxylate?
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]sulfanyl]-1,3-thiazole-4-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]sulfanyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 118350092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).