[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid

C25H20ClFN6O5S — CID 155057627

IUPAC[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)N(C(=O)O)c5cnc(CO)nc5)nc4s3)cc(Cl)cc2c1
InChIInChI=1S/C25H20ClFN6O5S/c1-12(33(25(35)36)15-7-28-20(10-34)29-8-15)11-38-22-18(27)6-19-24(32-22)39-23(31-19)17-5-14(26)3-13-4-16(37-2)9-30-21(13)17/h3-9,12,34H,10-11H2,1-2H3,(H,35,36)/t12-/m1/s1
InChIKeyGQJZWUVYOJQQAO-GFCCVEGCSA-N
MW570.99 g/mol
LogP4.94
Rot. Bonds8

About [(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid

[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid (PubChem CID 155057627) has the molecular formula C25H20ClFN6O5S and a molecular weight of 570.99 g/mol. Its IUPAC name is [(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid
PubChem CID155057627
Molecular FormulaC25H20ClFN6O5S
Molecular Weight570.99 g/mol
Exact Mass570.09
IUPAC Name[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)N(C(=O)O)c5cnc(CO)nc5)nc4s3)cc(Cl)cc2c1
InChIInChI=1S/C25H20ClFN6O5S/c1-12(33(25(35)36)15-7-28-20(10-34)29-8-15)11-38-22-18(27)6-19-24(32-22)39-23(31-19)17-5-14(26)3-13-4-16(37-2)9-30-21(13)17/h3-9,12,34H,10-11H2,1-2H3,(H,35,36)/t12-/m1/s1
InChIKeyGQJZWUVYOJQQAO-GFCCVEGCSA-N
XLogP4.94
TPSA143.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.99
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid?
The IUPAC name of [(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid (CID 155057627) is [(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid?
The canonical SMILES for [(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid is COc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)N(C(=O)O)c5cnc(CO)nc5)nc4s3)cc(Cl)cc2c1.
What is the InChIKey of [(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid?
The InChIKey is GQJZWUVYOJQQAO-GFCCVEGCSA-N. The full InChI is InChI=1S/C25H20ClFN6O5S/c1-12(33(25(35)36)15-7-28-20(10-34)29-8-15)11-38-22-18(27)6-19-24(32-22)39-23(31-19)17-5-14(26)3-13-4-16(37-2)9-30-21(13)17/h3-9,12,34H,10-11H2,1-2H3,(H,35,36)/t12-/m1/s1.
What are the key properties of [(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid?
[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid has a molecular weight of 570.99 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]-[2-(hydroxymethyl)pyrimidin-5-yl]carbamic acid is sourced from PubChem (CID 155057627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).