[(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

C25H22FN7O5S — CID 134181539

IUPAC[(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
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)OC(=O)Nc5cnc(CO)nc5)nc4s3)cc(C)cc2n1
InChIInChI=1S/C25H22FN7O5S/c1-12-4-15(21-17(5-12)31-20(36-3)9-29-21)23-32-18-6-16(26)22(33-24(18)39-23)37-11-13(2)38-25(35)30-14-7-27-19(10-34)28-8-14/h4-9,13,34H,10-11H2,1-3H3,(H,30,35)/t13-/m1/s1
InChIKeySXYGHXCXPWTTOT-CYBMUJFWSA-N
MW551.56 g/mol
LogP4.06
Rot. Bonds8

About [(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

[(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 (PubChem CID 134181539) has the molecular formula C25H22FN7O5S and a molecular weight of 551.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134181539
Molecular FormulaC25H22FN7O5S
Molecular Weight551.56 g/mol
Exact Mass551.14
IUPAC Name[(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
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)OC(=O)Nc5cnc(CO)nc5)nc4s3)cc(C)cc2n1
InChIInChI=1S/C25H22FN7O5S/c1-12-4-15(21-17(5-12)31-20(36-3)9-29-21)23-32-18-6-16(26)22(33-24(18)39-23)37-11-13(2)38-25(35)30-14-7-27-19(10-34)28-8-14/h4-9,13,34H,10-11H2,1-3H3,(H,30,35)/t13-/m1/s1
InChIKeySXYGHXCXPWTTOT-CYBMUJFWSA-N
XLogP4.06
TPSA154.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)OC(=O)Nc5cnc(CO)nc5)nc4s3)cc(C)cc2n1.
What is the InChIKey of [(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?
The InChIKey is SXYGHXCXPWTTOT-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H22FN7O5S/c1-12-4-15(21-17(5-12)31-20(36-3)9-29-21)23-32-18-6-16(26)22(33-24(18)39-23)37-11-13(2)38-25(35)30-14-7-27-19(10-34)28-8-14/h4-9,13,34H,10-11H2,1-3H3,(H,30,35)/t13-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 551.56 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134181539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).