[4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-1,3-thiazol-2-yl]methanol

C23H16ClFN4O2S — CID 11583563

IUPAC[4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-1,3-thiazol-2-yl]methanol
SMILESOCc1nc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cs1
InChIInChI=1S/C23H16ClFN4O2S/c24-20-9-18(6-7-21(20)31-12-15-2-1-3-17(25)8-15)29-23-16(10-26-14-27-23)4-5-19-13-32-22(11-30)28-19/h1-3,6-10,13-14,30H,11-12H2,(H,26,27,29)
InChIKeyYKQCCMOWWKAYOX-UHFFFAOYSA-N
MW466.93 g/mol
LogP4.94
Rot. Bonds6

About [4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-1,3-thiazol-2-yl]methanol

[4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-1,3-thiazol-2-yl]methanol (PubChem CID 11583563) has the molecular formula C23H16ClFN4O2S and a molecular weight of 466.93 g/mol. Its IUPAC name is [4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-1,3-thiazol-2-yl]methanol.

Molecular Properties

Compound Name[4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-1,3-thiazol-2-yl]methanol
PubChem CID11583563
Molecular FormulaC23H16ClFN4O2S
Molecular Weight466.93 g/mol
Exact Mass466.07
IUPAC Name[4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-1,3-thiazol-2-yl]methanol
SMILESOCc1nc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cs1
InChIInChI=1S/C23H16ClFN4O2S/c24-20-9-18(6-7-21(20)31-12-15-2-1-3-17(25)8-15)29-23-16(10-26-14-27-23)4-5-19-13-32-22(11-30)28-19/h1-3,6-10,13-14,30H,11-12H2,(H,26,27,29)
InChIKeyYKQCCMOWWKAYOX-UHFFFAOYSA-N
XLogP4.94
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-1,3-thiazol-2-yl]methanol?
The IUPAC name of [4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-1,3-thiazol-2-yl]methanol (CID 11583563) is [4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-1,3-thiazol-2-yl]methanol.
What is the SMILES notation for [4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-1,3-thiazol-2-yl]methanol?
The canonical SMILES for [4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-1,3-thiazol-2-yl]methanol is OCc1nc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cs1.
What is the InChIKey of [4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-1,3-thiazol-2-yl]methanol?
The InChIKey is YKQCCMOWWKAYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O2S/c24-20-9-18(6-7-21(20)31-12-15-2-1-3-17(25)8-15)29-23-16(10-26-14-27-23)4-5-19-13-32-22(11-30)28-19/h1-3,6-10,13-14,30H,11-12H2,(H,26,27,29).
What are the key properties of [4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-1,3-thiazol-2-yl]methanol?
[4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-1,3-thiazol-2-yl]methanol has a molecular weight of 466.93 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-1,3-thiazol-2-yl]methanol is sourced from PubChem (CID 11583563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).