2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol

C24H29F3N6O2S — CID 58974719

IUPAC2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol
SMILESCc1nc(-c2ccnc(Nc3cc(OCCN4CCN(CCO)CC4)cc(C(F)(F)F)c3)n2)sc1C
InChIInChI=1S/C24H29F3N6O2S/c1-16-17(2)36-22(29-16)21-3-4-28-23(31-21)30-19-13-18(24(25,26)27)14-20(15-19)35-12-10-33-7-5-32(6-8-33)9-11-34/h3-4,13-15,34H,5-12H2,1-2H3,(H,28,30,31)
InChIKeyIURAVABCJHPXLZ-UHFFFAOYSA-N
MW522.60 g/mol
LogP3.97
Rot. Bonds9

About 2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol

2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol (PubChem CID 58974719) has the molecular formula C24H29F3N6O2S and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol
PubChem CID58974719
Molecular FormulaC24H29F3N6O2S
Molecular Weight522.60 g/mol
Exact Mass522.20
IUPAC Name2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol
SMILESCc1nc(-c2ccnc(Nc3cc(OCCN4CCN(CCO)CC4)cc(C(F)(F)F)c3)n2)sc1C
InChIInChI=1S/C24H29F3N6O2S/c1-16-17(2)36-22(29-16)21-3-4-28-23(31-21)30-19-13-18(24(25,26)27)14-20(15-19)35-12-10-33-7-5-32(6-8-33)9-11-34/h3-4,13-15,34H,5-12H2,1-2H3,(H,28,30,31)
InChIKeyIURAVABCJHPXLZ-UHFFFAOYSA-N
XLogP3.97
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol (CID 58974719) is 2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol is Cc1nc(-c2ccnc(Nc3cc(OCCN4CCN(CCO)CC4)cc(C(F)(F)F)c3)n2)sc1C.
What is the InChIKey of 2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol?
The InChIKey is IURAVABCJHPXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O2S/c1-16-17(2)36-22(29-16)21-3-4-28-23(31-21)30-19-13-18(24(25,26)27)14-20(15-19)35-12-10-33-7-5-32(6-8-33)9-11-34/h3-4,13-15,34H,5-12H2,1-2H3,(H,28,30,31).
What are the key properties of 2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol?
2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol has a molecular weight of 522.60 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 58974719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).