3-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-1-(trifluoromethyl)cyclobutan-1-ol

C25H29ClF3N5O4 — CID 118883735

IUPAC3-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-1-(trifluoromethyl)cyclobutan-1-ol
SMILESCNCC(O)COc1ccc(Cl)c(-c2nc(NC3CC(O)(C(F)(F)F)C3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H29ClF3N5O4/c1-12-21(20-13(2)34-38-14(20)3)32-23(33-22(12)31-15-8-24(36,9-15)25(27,28)29)18-7-17(5-6-19(18)26)37-11-16(35)10-30-4/h5-7,15-16,30,35-36H,8-11H2,1-4H3,(H,31,32,33)
InChIKeyMWAKWTUJMYHQGT-UHFFFAOYSA-N
MW555.99 g/mol
LogP4.20
Rot. Bonds9

About 3-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-1-(trifluoromethyl)cyclobutan-1-ol

3-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-1-(trifluoromethyl)cyclobutan-1-ol (PubChem CID 118883735) has the molecular formula C25H29ClF3N5O4 and a molecular weight of 555.99 g/mol. Its IUPAC name is 3-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-1-(trifluoromethyl)cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-1-(trifluoromethyl)cyclobutan-1-ol
PubChem CID118883735
Molecular FormulaC25H29ClF3N5O4
Molecular Weight555.99 g/mol
Exact Mass555.19
IUPAC Name3-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-1-(trifluoromethyl)cyclobutan-1-ol
SMILESCNCC(O)COc1ccc(Cl)c(-c2nc(NC3CC(O)(C(F)(F)F)C3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H29ClF3N5O4/c1-12-21(20-13(2)34-38-14(20)3)32-23(33-22(12)31-15-8-24(36,9-15)25(27,28)29)18-7-17(5-6-19(18)26)37-11-16(35)10-30-4/h5-7,15-16,30,35-36H,8-11H2,1-4H3,(H,31,32,33)
InChIKeyMWAKWTUJMYHQGT-UHFFFAOYSA-N
XLogP4.20
TPSA125.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.99
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-1-(trifluoromethyl)cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-1-(trifluoromethyl)cyclobutan-1-ol?
The IUPAC name of 3-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-1-(trifluoromethyl)cyclobutan-1-ol (CID 118883735) is 3-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-1-(trifluoromethyl)cyclobutan-1-ol.
What is the SMILES notation for 3-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-1-(trifluoromethyl)cyclobutan-1-ol?
The canonical SMILES for 3-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-1-(trifluoromethyl)cyclobutan-1-ol is CNCC(O)COc1ccc(Cl)c(-c2nc(NC3CC(O)(C(F)(F)F)C3)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 3-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-1-(trifluoromethyl)cyclobutan-1-ol?
The InChIKey is MWAKWTUJMYHQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N5O4/c1-12-21(20-13(2)34-38-14(20)3)32-23(33-22(12)31-15-8-24(36,9-15)25(27,28)29)18-7-17(5-6-19(18)26)37-11-16(35)10-30-4/h5-7,15-16,30,35-36H,8-11H2,1-4H3,(H,31,32,33).
What are the key properties of 3-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-1-(trifluoromethyl)cyclobutan-1-ol?
3-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-1-(trifluoromethyl)cyclobutan-1-ol has a molecular weight of 555.99 g/mol, XLogP of 4.20, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-1-(trifluoromethyl)cyclobutan-1-ol is sourced from PubChem (CID 118883735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).