4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol

C23H25F3N4O3S — CID 58456384

IUPAC4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol
SMILESCc1cc(Nc2nccc(OC3CCC(O)CC3)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C23H25F3N4O3S/c1-13-9-14(18-12-28-20(34-18)22(2,32)23(24,25)26)11-15(10-13)29-21-27-8-7-19(30-21)33-17-5-3-16(31)4-6-17/h7-12,16-17,31-32H,3-6H2,1-2H3,(H,27,29,30)
InChIKeyITCKAFAKYBFJLD-UHFFFAOYSA-N
MW494.54 g/mol
LogP5.10
Rot. Bonds6

About 4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol

4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol (PubChem CID 58456384) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is 4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol
PubChem CID58456384
Molecular FormulaC23H25F3N4O3S
Molecular Weight494.54 g/mol
Exact Mass494.16
IUPAC Name4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol
SMILESCc1cc(Nc2nccc(OC3CCC(O)CC3)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C23H25F3N4O3S/c1-13-9-14(18-12-28-20(34-18)22(2,32)23(24,25)26)11-15(10-13)29-21-27-8-7-19(30-21)33-17-5-3-16(31)4-6-17/h7-12,16-17,31-32H,3-6H2,1-2H3,(H,27,29,30)
InChIKeyITCKAFAKYBFJLD-UHFFFAOYSA-N
XLogP5.10
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol?
The IUPAC name of 4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol (CID 58456384) is 4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol.
What is the SMILES notation for 4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol?
The canonical SMILES for 4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol is Cc1cc(Nc2nccc(OC3CCC(O)CC3)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1.
What is the InChIKey of 4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol?
The InChIKey is ITCKAFAKYBFJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3S/c1-13-9-14(18-12-28-20(34-18)22(2,32)23(24,25)26)11-15(10-13)29-21-27-8-7-19(30-21)33-17-5-3-16(31)4-6-17/h7-12,16-17,31-32H,3-6H2,1-2H3,(H,27,29,30).
What are the key properties of 4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol?
4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol has a molecular weight of 494.54 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxycyclohexan-1-ol is sourced from PubChem (CID 58456384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).