(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C27H27ClF3N7O3 — CID 118881460

IUPAC(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnc(C(F)(F)F)nc4C3)n2)c1
InChIInChI=1S/C27H27ClF3N7O3/c1-13-23(22-14(2)37-41-15(22)3)35-24(19-7-18(5-6-20(19)28)40-12-17(39)9-32-4)36-25(13)38-10-16-8-33-26(27(29,30)31)34-21(16)11-38/h5-8,17,32,39H,9-12H2,1-4H3/t17-/m1/s1
InChIKeyCEPPNRMVBVGAKK-QGZVFWFLSA-N
MW590.01 g/mol
LogP4.67
Rot. Bonds8

About (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881460) has the molecular formula C27H27ClF3N7O3 and a molecular weight of 590.01 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881460
Molecular FormulaC27H27ClF3N7O3
Molecular Weight590.01 g/mol
Exact Mass589.18
IUPAC Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnc(C(F)(F)F)nc4C3)n2)c1
InChIInChI=1S/C27H27ClF3N7O3/c1-13-23(22-14(2)37-41-15(22)3)35-24(19-7-18(5-6-20(19)28)40-12-17(39)9-32-4)36-25(13)38-10-16-8-33-26(27(29,30)31)34-21(16)11-38/h5-8,17,32,39H,9-12H2,1-4H3/t17-/m1/s1
InChIKeyCEPPNRMVBVGAKK-QGZVFWFLSA-N
XLogP4.67
TPSA122.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.01
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881460) is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnc(C(F)(F)F)nc4C3)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is CEPPNRMVBVGAKK-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H27ClF3N7O3/c1-13-23(22-14(2)37-41-15(22)3)35-24(19-7-18(5-6-20(19)28)40-12-17(39)9-32-4)36-25(13)38-10-16-8-33-26(27(29,30)31)34-21(16)11-38/h5-8,17,32,39H,9-12H2,1-4H3/t17-/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 590.01 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).