6-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]pyrimidin-4-amine

C21H23F3N6O2 — CID 127252318

IUPAC6-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]pyrimidin-4-amine
SMILESCn1nc(C2CN(c3cc(N)ncn3)CCO2)cc1CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N6O2/c1-29-15(5-7-31-16-4-2-3-14(9-16)21(22,23)24)10-17(28-29)18-12-30(6-8-32-18)20-11-19(25)26-13-27-20/h2-4,9-11,13,18H,5-8,12H2,1H3,(H2,25,26,27)
InChIKeyZRSLJWNYSIYYLH-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.01
Rot. Bonds6

About 6-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]pyrimidin-4-amine

6-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]pyrimidin-4-amine (PubChem CID 127252318) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 6-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]pyrimidin-4-amine
PubChem CID127252318
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name6-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]pyrimidin-4-amine
SMILESCn1nc(C2CN(c3cc(N)ncn3)CCO2)cc1CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N6O2/c1-29-15(5-7-31-16-4-2-3-14(9-16)21(22,23)24)10-17(28-29)18-12-30(6-8-32-18)20-11-19(25)26-13-27-20/h2-4,9-11,13,18H,5-8,12H2,1H3,(H2,25,26,27)
InChIKeyZRSLJWNYSIYYLH-UHFFFAOYSA-N
XLogP3.01
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]pyrimidin-4-amine?
The IUPAC name of 6-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]pyrimidin-4-amine (CID 127252318) is 6-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]pyrimidin-4-amine?
The canonical SMILES for 6-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]pyrimidin-4-amine is Cn1nc(C2CN(c3cc(N)ncn3)CCO2)cc1CCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]pyrimidin-4-amine?
The InChIKey is ZRSLJWNYSIYYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-29-15(5-7-31-16-4-2-3-14(9-16)21(22,23)24)10-17(28-29)18-12-30(6-8-32-18)20-11-19(25)26-13-27-20/h2-4,9-11,13,18H,5-8,12H2,1H3,(H2,25,26,27).
What are the key properties of 6-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]pyrimidin-4-amine?
6-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]pyrimidin-4-amine has a molecular weight of 448.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 127252318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).