methyl 5-[[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]pentan-2-yl]oxycarbonylamino]pyrimidine-2-carboxylate

C29H28FN7O6S — CID 145443748

IUPACmethyl 5-[[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]pentan-2-yl]oxycarbonylamino]pyrimidine-2-carboxylate
SMILESCCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](CC)[C@@H](C)OC(=O)Nc5cnc(C(=O)OC)nc5)nc4s3)cc(C)cc2n1
InChIInChI=1S/C29H28FN7O6S/c1-6-21(15(4)42-29(39)34-16-11-32-24(33-12-16)28(38)40-5)43-25-18(30)10-20-27(37-25)44-26(36-20)17-8-14(3)9-19-23(17)31-13-22(35-19)41-7-2/h8-13,15,21H,6-7H2,1-5H3,(H,34,39)/t15-,21+/m1/s1
InChIKeyYOSDXCRGCVFURV-VFNWGFHPSA-N
MW621.65 g/mol
LogP5.52
Rot. Bonds10

About methyl 5-[[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]pentan-2-yl]oxycarbonylamino]pyrimidine-2-carboxylate

methyl 5-[[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]pentan-2-yl]oxycarbonylamino]pyrimidine-2-carboxylate (PubChem CID 145443748) has the molecular formula C29H28FN7O6S and a molecular weight of 621.65 g/mol. Its IUPAC name is methyl 5-[[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]pentan-2-yl]oxycarbonylamino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]pentan-2-yl]oxycarbonylamino]pyrimidine-2-carboxylate
PubChem CID145443748
Molecular FormulaC29H28FN7O6S
Molecular Weight621.65 g/mol
Exact Mass621.18
IUPAC Namemethyl 5-[[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]pentan-2-yl]oxycarbonylamino]pyrimidine-2-carboxylate
SMILESCCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](CC)[C@@H](C)OC(=O)Nc5cnc(C(=O)OC)nc5)nc4s3)cc(C)cc2n1
InChIInChI=1S/C29H28FN7O6S/c1-6-21(15(4)42-29(39)34-16-11-32-24(33-12-16)28(38)40-5)43-25-18(30)10-20-27(37-25)44-26(36-20)17-8-14(3)9-19-23(17)31-13-22(35-19)41-7-2/h8-13,15,21H,6-7H2,1-5H3,(H,34,39)/t15-,21+/m1/s1
InChIKeyYOSDXCRGCVFURV-VFNWGFHPSA-N
XLogP5.52
TPSA160.43 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.65
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze methyl 5-[[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]pentan-2-yl]oxycarbonylamino]pyrimidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-(2-methoxypyrimidin-5-yl)carbamate
CID 139522514
[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate
CID 139522556
[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[2-(hydroxymethyl)-4-pyridinyl]carbamate
CID 139522708
[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]carbamate
CID 139522535
[(2R)-1-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl] N-[2-(hydroxymethyl)pyrimidin-5-yl]carbamate
CID 134181539
[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]carbamate
CID 134181592
(2R)-1-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-ol
CID 134181600
[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate
CID 139522779
[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamate
CID 139522955
[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[[1-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-3-pyridinyl]carbamate
CID 139522755
[(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]carbamate
CID 139522456
ethyl 2-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]acetate
CID 153325099

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]pentan-2-yl]oxycarbonylamino]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-[[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]pentan-2-yl]oxycarbonylamino]pyrimidine-2-carboxylate (CID 145443748) is methyl 5-[[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]pentan-2-yl]oxycarbonylamino]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]pentan-2-yl]oxycarbonylamino]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-[[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]pentan-2-yl]oxycarbonylamino]pyrimidine-2-carboxylate is CCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](CC)[C@@H](C)OC(=O)Nc5cnc(C(=O)OC)nc5)nc4s3)cc(C)cc2n1.
What is the InChIKey of methyl 5-[[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]pentan-2-yl]oxycarbonylamino]pyrimidine-2-carboxylate?
The InChIKey is YOSDXCRGCVFURV-VFNWGFHPSA-N. The full InChI is InChI=1S/C29H28FN7O6S/c1-6-21(15(4)42-29(39)34-16-11-32-24(33-12-16)28(38)40-5)43-25-18(30)10-20-27(37-25)44-26(36-20)17-8-14(3)9-19-23(17)31-13-22(35-19)41-7-2/h8-13,15,21H,6-7H2,1-5H3,(H,34,39)/t15-,21+/m1/s1.
What are the key properties of methyl 5-[[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]pentan-2-yl]oxycarbonylamino]pyrimidine-2-carboxylate?
methyl 5-[[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]pentan-2-yl]oxycarbonylamino]pyrimidine-2-carboxylate has a molecular weight of 621.65 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]pentan-2-yl]oxycarbonylamino]pyrimidine-2-carboxylate is sourced from PubChem (CID 145443748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).