4-[[4-[4-(3,4-difluorophenyl)-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol

C24H26F2N4O2S — CID 91800686

IUPAC4-[[4-[4-(3,4-difluorophenyl)-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nccc(-c3sc(C4CCOCC4)nc3-c3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C24H26F2N4O2S/c25-18-6-1-15(13-19(18)26)21-22(33-23(30-21)14-8-11-32-12-9-14)20-7-10-27-24(29-20)28-16-2-4-17(31)5-3-16/h1,6-7,10,13-14,16-17,31H,2-5,8-9,11-12H2,(H,27,28,29)
InChIKeyJSYLGLAOMHVTRT-UHFFFAOYSA-N
MW472.56 g/mol
LogP5.15
Rot. Bonds5

About 4-[[4-[4-(3,4-difluorophenyl)-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-[4-(3,4-difluorophenyl)-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 91800686) has the molecular formula C24H26F2N4O2S and a molecular weight of 472.56 g/mol. Its IUPAC name is 4-[[4-[4-(3,4-difluorophenyl)-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[4-(3,4-difluorophenyl)-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID91800686
Molecular FormulaC24H26F2N4O2S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name4-[[4-[4-(3,4-difluorophenyl)-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nccc(-c3sc(C4CCOCC4)nc3-c3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C24H26F2N4O2S/c25-18-6-1-15(13-19(18)26)21-22(33-23(30-21)14-8-11-32-12-9-14)20-7-10-27-24(29-20)28-16-2-4-17(31)5-3-16/h1,6-7,10,13-14,16-17,31H,2-5,8-9,11-12H2,(H,27,28,29)
InChIKeyJSYLGLAOMHVTRT-UHFFFAOYSA-N
XLogP5.15
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(3,4-difluorophenyl)-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[4-(3,4-difluorophenyl)-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 91800686) is 4-[[4-[4-(3,4-difluorophenyl)-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[4-(3,4-difluorophenyl)-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[4-(3,4-difluorophenyl)-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nccc(-c3sc(C4CCOCC4)nc3-c3ccc(F)c(F)c3)n2)CC1.
What is the InChIKey of 4-[[4-[4-(3,4-difluorophenyl)-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is JSYLGLAOMHVTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2S/c25-18-6-1-15(13-19(18)26)21-22(33-23(30-21)14-8-11-32-12-9-14)20-7-10-27-24(29-20)28-16-2-4-17(31)5-3-16/h1,6-7,10,13-14,16-17,31H,2-5,8-9,11-12H2,(H,27,28,29).
What are the key properties of 4-[[4-[4-(3,4-difluorophenyl)-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-[4-(3,4-difluorophenyl)-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 472.56 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(3,4-difluorophenyl)-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 91800686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).