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

C27H24ClFN6O6S — CID 155057613

IUPAC[(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl]-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamic acid
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)N(C(=O)O)c5cnc(OCCO)nc5)nc4s3)cc(Cl)cc2c1
InChIInChI=1S/C27H24ClFN6O6S/c1-13(35(27(37)38)17-10-31-26(32-11-17)40-5-4-36)14(2)41-23-20(29)9-21-25(34-23)42-24(33-21)19-8-16(28)6-15-7-18(39-3)12-30-22(15)19/h6-14,36H,4-5H2,1-3H3,(H,37,38)/t13-,14+/m1/s1
InChIKeyRFQUJFZSOHPUHF-KGLIPLIRSA-N
MW615.04 g/mol
LogP5.21
Rot. Bonds10

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

[(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl]-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamic acid (PubChem CID 155057613) has the molecular formula C27H24ClFN6O6S and a molecular weight of 615.04 g/mol. Its IUPAC name is [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl]-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl]-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamic acid
PubChem CID155057613
Molecular FormulaC27H24ClFN6O6S
Molecular Weight615.04 g/mol
Exact Mass614.12
IUPAC Name[(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl]-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamic acid
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)N(C(=O)O)c5cnc(OCCO)nc5)nc4s3)cc(Cl)cc2c1
InChIInChI=1S/C27H24ClFN6O6S/c1-13(35(27(37)38)17-10-31-26(32-11-17)40-5-4-36)14(2)41-23-20(29)9-21-25(34-23)42-24(33-21)19-8-16(28)6-15-7-18(39-3)12-30-22(15)19/h6-14,36H,4-5H2,1-3H3,(H,37,38)/t13-,14+/m1/s1
InChIKeyRFQUJFZSOHPUHF-KGLIPLIRSA-N
XLogP5.21
TPSA152.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.04
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl]-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamic acid?
The IUPAC name of [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl]-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamic acid (CID 155057613) is [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl]-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamic acid.
What is the SMILES notation for [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl]-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamic acid?
The canonical SMILES for [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl]-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamic acid is COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)N(C(=O)O)c5cnc(OCCO)nc5)nc4s3)cc(Cl)cc2c1.
What is the InChIKey of [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl]-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamic acid?
The InChIKey is RFQUJFZSOHPUHF-KGLIPLIRSA-N. The full InChI is InChI=1S/C27H24ClFN6O6S/c1-13(35(27(37)38)17-10-31-26(32-11-17)40-5-4-36)14(2)41-23-20(29)9-21-25(34-23)42-24(33-21)19-8-16(28)6-15-7-18(39-3)12-30-22(15)19/h6-14,36H,4-5H2,1-3H3,(H,37,38)/t13-,14+/m1/s1.
What are the key properties of [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl]-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamic acid?
[(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl]-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamic acid has a molecular weight of 615.04 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl]-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamic acid is sourced from PubChem (CID 155057613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).