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

C24H20ClFN6O5S — CID 134180675

IUPAC5-[[[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]oxy-hydroxymethyl]amino]-1H-pyrimidin-2-one
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)OC(O)Nc5cnc(=O)[nH]c5)nc4s3)cc(Cl)cc2c1
InChIInChI=1S/C24H20ClFN6O5S/c1-11(37-24(34)30-14-7-28-23(33)29-8-14)10-36-20-17(26)6-18-22(32-20)38-21(31-18)16-5-13(25)3-12-4-15(35-2)9-27-19(12)16/h3-9,11,24,30,34H,10H2,1-2H3,(H,28,29,33)/t11-,24?/m1/s1
InChIKeyRMCIXHDCTICABQ-ZOLQVCMMSA-N
MW558.98 g/mol
LogP3.96
Rot. Bonds9

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

5-[[[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]oxy-hydroxymethyl]amino]-1H-pyrimidin-2-one (PubChem CID 134180675) has the molecular formula C24H20ClFN6O5S and a molecular weight of 558.98 g/mol. Its IUPAC name is 5-[[[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]oxy-hydroxymethyl]amino]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[[[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]oxy-hydroxymethyl]amino]-1H-pyrimidin-2-one
PubChem CID134180675
Molecular FormulaC24H20ClFN6O5S
Molecular Weight558.98 g/mol
Exact Mass558.09
IUPAC Name5-[[[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]oxy-hydroxymethyl]amino]-1H-pyrimidin-2-one
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)OC(O)Nc5cnc(=O)[nH]c5)nc4s3)cc(Cl)cc2c1
InChIInChI=1S/C24H20ClFN6O5S/c1-11(37-24(34)30-14-7-28-23(33)29-8-14)10-36-20-17(26)6-18-22(32-20)38-21(31-18)16-5-13(25)3-12-4-15(35-2)9-27-19(12)16/h3-9,11,24,30,34H,10H2,1-2H3,(H,28,29,33)/t11-,24?/m1/s1
InChIKeyRMCIXHDCTICABQ-ZOLQVCMMSA-N
XLogP3.96
TPSA144.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.98
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]oxy-hydroxymethyl]amino]-1H-pyrimidin-2-one?
The IUPAC name of 5-[[[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]oxy-hydroxymethyl]amino]-1H-pyrimidin-2-one (CID 134180675) is 5-[[[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]oxy-hydroxymethyl]amino]-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[[[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]oxy-hydroxymethyl]amino]-1H-pyrimidin-2-one?
The canonical SMILES for 5-[[[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]oxy-hydroxymethyl]amino]-1H-pyrimidin-2-one is COc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)OC(O)Nc5cnc(=O)[nH]c5)nc4s3)cc(Cl)cc2c1.
What is the InChIKey of 5-[[[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]oxy-hydroxymethyl]amino]-1H-pyrimidin-2-one?
The InChIKey is RMCIXHDCTICABQ-ZOLQVCMMSA-N. The full InChI is InChI=1S/C24H20ClFN6O5S/c1-11(37-24(34)30-14-7-28-23(33)29-8-14)10-36-20-17(26)6-18-22(32-20)38-21(31-18)16-5-13(25)3-12-4-15(35-2)9-27-19(12)16/h3-9,11,24,30,34H,10H2,1-2H3,(H,28,29,33)/t11-,24?/m1/s1.
What are the key properties of 5-[[[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]oxy-hydroxymethyl]amino]-1H-pyrimidin-2-one?
5-[[[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]oxy-hydroxymethyl]amino]-1H-pyrimidin-2-one has a molecular weight of 558.98 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2R)-1-[[2-(6-chloro-3-methoxyquinolin-8-yl)-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propan-2-yl]oxy-hydroxymethyl]amino]-1H-pyrimidin-2-one is sourced from PubChem (CID 134180675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).