(1S)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol

C18H13ClFN5OS — CID 56952617

IUPAC(1S)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol
SMILESC[C@H](O)c1cc(Nc2nccc3nc(-c4c(F)cccc4Cl)sc23)ncn1
InChIInChI=1S/C18H13ClFN5OS/c1-9(26)13-7-14(23-8-22-13)25-17-16-12(5-6-21-17)24-18(27-16)15-10(19)3-2-4-11(15)20/h2-9,26H,1H3,(H,21,22,23,25)/t9-/m0/s1
InChIKeyFYWURHDYQWFVLI-VIFPVBQESA-N
MW401.85 g/mol
LogP4.74
Rot. Bonds4

About (1S)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol

(1S)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol (PubChem CID 56952617) has the molecular formula C18H13ClFN5OS and a molecular weight of 401.85 g/mol. Its IUPAC name is (1S)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol
PubChem CID56952617
Molecular FormulaC18H13ClFN5OS
Molecular Weight401.85 g/mol
Exact Mass401.05
IUPAC Name(1S)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol
SMILESC[C@H](O)c1cc(Nc2nccc3nc(-c4c(F)cccc4Cl)sc23)ncn1
InChIInChI=1S/C18H13ClFN5OS/c1-9(26)13-7-14(23-8-22-13)25-17-16-12(5-6-21-17)24-18(27-16)15-10(19)3-2-4-11(15)20/h2-9,26H,1H3,(H,21,22,23,25)/t9-/m0/s1
InChIKeyFYWURHDYQWFVLI-VIFPVBQESA-N
XLogP4.74
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol?
The IUPAC name of (1S)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol (CID 56952617) is (1S)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol.
What is the SMILES notation for (1S)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol?
The canonical SMILES for (1S)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol is C[C@H](O)c1cc(Nc2nccc3nc(-c4c(F)cccc4Cl)sc23)ncn1.
What is the InChIKey of (1S)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol?
The InChIKey is FYWURHDYQWFVLI-VIFPVBQESA-N. The full InChI is InChI=1S/C18H13ClFN5OS/c1-9(26)13-7-14(23-8-22-13)25-17-16-12(5-6-21-17)24-18(27-16)15-10(19)3-2-4-11(15)20/h2-9,26H,1H3,(H,21,22,23,25)/t9-/m0/s1.
What are the key properties of (1S)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol?
(1S)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol has a molecular weight of 401.85 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]ethanol is sourced from PubChem (CID 56952617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).