methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate

C24H24FN5O2S2 — CID 158622960

IUPACmethyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate
SMILESCCc1cc(F)cc2c1[nH]c1nc(Sc3cnc(C(=O)OC)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C24H24FN5O2S2/c1-3-10-5-13(25)8-15-18-20(14-6-12-4-11(14)7-16(12)26)29-24(30-21(18)28-19(10)15)34-17-9-27-22(33-17)23(31)32-2/h5,8-9,11-12,14,16H,3-4,6-7,26H2,1-2H3,(H,28,29,30)/t11-,12-,14?,16-/m1/s1
InChIKeyPXDZJMIZOKYDMV-NZQXWLTISA-N
MW497.62 g/mol
LogP5.05
Rot. Bonds5

About methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate

methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate (PubChem CID 158622960) has the molecular formula C24H24FN5O2S2 and a molecular weight of 497.62 g/mol. Its IUPAC name is methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate
PubChem CID158622960
Molecular FormulaC24H24FN5O2S2
Molecular Weight497.62 g/mol
Exact Mass497.14
IUPAC Namemethyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate
SMILESCCc1cc(F)cc2c1[nH]c1nc(Sc3cnc(C(=O)OC)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C24H24FN5O2S2/c1-3-10-5-13(25)8-15-18-20(14-6-12-4-11(14)7-16(12)26)29-24(30-21(18)28-19(10)15)34-17-9-27-22(33-17)23(31)32-2/h5,8-9,11-12,14,16H,3-4,6-7,26H2,1-2H3,(H,28,29,30)/t11-,12-,14?,16-/m1/s1
InChIKeyPXDZJMIZOKYDMV-NZQXWLTISA-N
XLogP5.05
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate (CID 158622960) is methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate is CCc1cc(F)cc2c1[nH]c1nc(Sc3cnc(C(=O)OC)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12.
What is the InChIKey of methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate?
The InChIKey is PXDZJMIZOKYDMV-NZQXWLTISA-N. The full InChI is InChI=1S/C24H24FN5O2S2/c1-3-10-5-13(25)8-15-18-20(14-6-12-4-11(14)7-16(12)26)29-24(30-21(18)28-19(10)15)34-17-9-27-22(33-17)23(31)32-2/h5,8-9,11-12,14,16H,3-4,6-7,26H2,1-2H3,(H,28,29,30)/t11-,12-,14?,16-/m1/s1.
What are the key properties of methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate?
methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate has a molecular weight of 497.62 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 158622960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).