1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H28F3N7O3 — CID 118881057

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N(C)c3cnc(C(F)(F)F)nc3)n2)c1
InChIInChI=1S/C26H28F3N7O3/c1-14-22(21-15(2)35-39-16(21)3)33-23(17-7-6-8-20(9-17)38-13-19(37)12-30-4)34-24(14)36(5)18-10-31-25(32-11-18)26(27,28)29/h6-11,19,30,37H,12-13H2,1-5H3
InChIKeyHJTBAIIORPGAJN-UHFFFAOYSA-N
MW543.55 g/mol
LogP4.26
Rot. Bonds9

About 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881057) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881057
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N(C)c3cnc(C(F)(F)F)nc3)n2)c1
InChIInChI=1S/C26H28F3N7O3/c1-14-22(21-15(2)35-39-16(21)3)33-23(17-7-6-8-20(9-17)38-13-19(37)12-30-4)34-24(14)36(5)18-10-31-25(32-11-18)26(27,28)29/h6-11,19,30,37H,12-13H2,1-5H3
InChIKeyHJTBAIIORPGAJN-UHFFFAOYSA-N
XLogP4.26
TPSA122.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881057) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N(C)c3cnc(C(F)(F)F)nc3)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is HJTBAIIORPGAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-14-22(21-15(2)35-39-16(21)3)33-23(17-7-6-8-20(9-17)38-13-19(37)12-30-4)34-24(14)36(5)18-10-31-25(32-11-18)26(27,28)29/h6-11,19,30,37H,12-13H2,1-5H3.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 543.55 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).