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

C22H26F3N5O2S — CID 58974743

IUPAC2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]ethanol
SMILESCc1nc(-c2ccnc(Nc3cc(OCCCN(C)CCO)cc(C(F)(F)F)c3)n2)sc1C
InChIInChI=1S/C22H26F3N5O2S/c1-14-15(2)33-20(27-14)19-5-6-26-21(29-19)28-17-11-16(22(23,24)25)12-18(13-17)32-10-4-7-30(3)8-9-31/h5-6,11-13,31H,4,7-10H2,1-3H3,(H,26,28,29)
InChIKeyLWBLILKHOCCNKJ-UHFFFAOYSA-N
MW481.54 g/mol
LogP4.67
Rot. Bonds10

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

2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]ethanol (PubChem CID 58974743) has the molecular formula C22H26F3N5O2S and a molecular weight of 481.54 g/mol. Its IUPAC name is 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]ethanol
PubChem CID58974743
Molecular FormulaC22H26F3N5O2S
Molecular Weight481.54 g/mol
Exact Mass481.18
IUPAC Name2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]ethanol
SMILESCc1nc(-c2ccnc(Nc3cc(OCCCN(C)CCO)cc(C(F)(F)F)c3)n2)sc1C
InChIInChI=1S/C22H26F3N5O2S/c1-14-15(2)33-20(27-14)19-5-6-26-21(29-19)28-17-11-16(22(23,24)25)12-18(13-17)32-10-4-7-30(3)8-9-31/h5-6,11-13,31H,4,7-10H2,1-3H3,(H,26,28,29)
InChIKeyLWBLILKHOCCNKJ-UHFFFAOYSA-N
XLogP4.67
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]ethanol?
The IUPAC name of 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]ethanol (CID 58974743) is 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]ethanol.
What is the SMILES notation for 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]ethanol?
The canonical SMILES for 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]ethanol is Cc1nc(-c2ccnc(Nc3cc(OCCCN(C)CCO)cc(C(F)(F)F)c3)n2)sc1C.
What is the InChIKey of 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]ethanol?
The InChIKey is LWBLILKHOCCNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2S/c1-14-15(2)33-20(27-14)19-5-6-26-21(29-19)28-17-11-16(22(23,24)25)12-18(13-17)32-10-4-7-30(3)8-9-31/h5-6,11-13,31H,4,7-10H2,1-3H3,(H,26,28,29).
What are the key properties of 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]ethanol?
2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]ethanol has a molecular weight of 481.54 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]ethanol is sourced from PubChem (CID 58974743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).