(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C27H28ClFN6O3 — CID 90425481

IUPAC(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cc(F)cnc4C3)n2)c1
InChIInChI=1S/C27H28ClFN6O3/c1-14-25(24-15(2)34-38-16(24)3)32-26(21-8-20(5-6-22(21)28)37-13-19(36)10-30-4)33-27(14)35-11-17-7-18(29)9-31-23(17)12-35/h5-9,19,30,36H,10-13H2,1-4H3/t19-/m1/s1
InChIKeyALQSZHNLOQMDMD-LJQANCHMSA-N
MW539.01 g/mol
LogP4.39
Rot. Bonds8

About (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 90425481) has the molecular formula C27H28ClFN6O3 and a molecular weight of 539.01 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-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)-6-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID90425481
Molecular FormulaC27H28ClFN6O3
Molecular Weight539.01 g/mol
Exact Mass538.19
IUPAC Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cc(F)cnc4C3)n2)c1
InChIInChI=1S/C27H28ClFN6O3/c1-14-25(24-15(2)34-38-16(24)3)32-26(21-8-20(5-6-22(21)28)37-13-19(36)10-30-4)33-27(14)35-11-17-7-18(29)9-31-23(17)12-35/h5-9,19,30,36H,10-13H2,1-4H3/t19-/m1/s1
InChIKeyALQSZHNLOQMDMD-LJQANCHMSA-N
XLogP4.39
TPSA109.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.01
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-(2-(2-chloro-5-((R)-2-hydroxy-3-(methylamino)propoxy)phenyl)-6-(3,5-dimethylisoxazol-4-yl)-5-methylpyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 90425581
2-[4-[6-chloro-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol
CID 46868085
2-[3-[6-chloro-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine
CID 71454002
US10633389, Example 247-3
CID 90425554
US10633389, Example 114-3
CID 90427188
US10633389, Example 258-3
CID 90453854
US10633389, Example 44-3
CID 90453966
US10633389, Example 143-1a
CID 90454043
US10633389, Example 167-3
CID 118868134
US10633389, Example 58-1a
CID 118881057
US10633389, Example 68-1a
CID 118881063
US10633389, Example 79-1a
CID 118881070

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-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)-6-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 90425481) is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-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)-6-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-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)-6-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cc(F)cnc4C3)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is ALQSZHNLOQMDMD-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28ClFN6O3/c1-14-25(24-15(2)34-38-16(24)3)32-26(21-8-20(5-6-22(21)28)37-13-19(36)10-30-4)33-27(14)35-11-17-7-18(29)9-31-23(17)12-35/h5-9,19,30,36H,10-13H2,1-4H3/t19-/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 539.01 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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)-6-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 90425481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).