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

C24H25FN6O2S2 — CID 118350074

IUPACethyl 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
SMILESCCOC(=O)c1csc(Sc2nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1
InChIInChI=1S/C24H25FN6O2S2/c1-3-33-22(32)17-9-34-24(28-17)35-23-30-20(13-5-11-4-10(13)6-15(11)26)18-14-7-12(25)8-16(27-2)19(14)29-21(18)31-23/h7-11,13,15,27H,3-6,26H2,1-2H3,(H,29,30,31)/t10-,11-,13?,15-/m1/s1
InChIKeyLKKUWCYRBDNRMY-GXWQGBODSA-N
MW512.64 g/mol
LogP4.92
Rot. Bonds6

About 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

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 (PubChem CID 118350074) has the molecular formula C24H25FN6O2S2 and a molecular weight of 512.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID118350074
Molecular FormulaC24H25FN6O2S2
Molecular Weight512.64 g/mol
Exact Mass512.15
IUPAC Nameethyl 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
SMILESCCOC(=O)c1csc(Sc2nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1
InChIInChI=1S/C24H25FN6O2S2/c1-3-33-22(32)17-9-34-24(28-17)35-23-30-20(13-5-11-4-10(13)6-15(11)26)18-14-7-12(25)8-16(27-2)19(14)29-21(18)31-23/h7-11,13,15,27H,3-6,26H2,1-2H3,(H,29,30,31)/t10-,11-,13?,15-/m1/s1
InChIKeyLKKUWCYRBDNRMY-GXWQGBODSA-N
XLogP4.92
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1csc(Sc2nc(C3C[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-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-4-carboxylate?
The InChIKey is LKKUWCYRBDNRMY-GXWQGBODSA-N. The full InChI is InChI=1S/C24H25FN6O2S2/c1-3-33-22(32)17-9-34-24(28-17)35-23-30-20(13-5-11-4-10(13)6-15(11)26)18-14-7-12(25)8-16(27-2)19(14)29-21(18)31-23/h7-11,13,15,27H,3-6,26H2,1-2H3,(H,29,30,31)/t10-,11-,13?,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 512.64 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118350074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).