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

C23H23FN6O2S2 — CID 159903441

IUPACmethyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-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(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C23H23FN6O2S2/c1-3-10-4-12(24)6-14-17-19(27-18(10)14)28-23(34-16-8-26-21(33-16)22(31)32-2)29-20(17)30-9-11-5-13(30)7-15(11)25/h4,6,8,11,13,15H,3,5,7,9,25H2,1-2H3,(H,27,28,29)/t11-,13-,15-/m1/s1
InChIKeyDTEVQODPHCVTFK-UXIGCNINSA-N
MW498.61 g/mol
LogP4.13
Rot. Bonds5

About methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-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-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate (PubChem CID 159903441) has the molecular formula C23H23FN6O2S2 and a molecular weight of 498.61 g/mol. Its IUPAC name is methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-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-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate
PubChem CID159903441
Molecular FormulaC23H23FN6O2S2
Molecular Weight498.61 g/mol
Exact Mass498.13
IUPAC Namemethyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-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(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C23H23FN6O2S2/c1-3-10-4-12(24)6-14-17-19(27-18(10)14)28-23(34-16-8-26-21(33-16)22(31)32-2)29-20(17)30-9-11-5-13(30)7-15(11)25/h4,6,8,11,13,15H,3,5,7,9,25H2,1-2H3,(H,27,28,29)/t11-,13-,15-/m1/s1
InChIKeyDTEVQODPHCVTFK-UXIGCNINSA-N
XLogP4.13
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-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-azabicyclo[2.2.1]heptan-2-yl]-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-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate (CID 159903441) is methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-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-azabicyclo[2.2.1]heptan-2-yl]-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-azabicyclo[2.2.1]heptan-2-yl]-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(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.
What is the InChIKey of methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate?
The InChIKey is DTEVQODPHCVTFK-UXIGCNINSA-N. The full InChI is InChI=1S/C23H23FN6O2S2/c1-3-10-4-12(24)6-14-17-19(27-18(10)14)28-23(34-16-8-26-21(33-16)22(31)32-2)29-20(17)30-9-11-5-13(30)7-15(11)25/h4,6,8,11,13,15H,3,5,7,9,25H2,1-2H3,(H,27,28,29)/t11-,13-,15-/m1/s1.
What are the key properties of methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-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-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate has a molecular weight of 498.61 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-8-ethyl-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 159903441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).