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

C27H28ClFN6O3 — CID 118881419

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R)-1-[3-[4-(3-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cc(Cl)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)29)37-13-19(36)10-30-4)33-27(14)35-11-17-7-18(28)9-31-23(17)12-35/h5-9,19,30,36H,10-13H2,1-4H3/t19-/m1/s1
InChIKeyOSEZZDXNCCWKIY-LJQANCHMSA-N
MW539.01 g/mol
LogP4.39
Rot. Bonds8

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

(2R)-1-[3-[4-(3-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881419) has the molecular formula C27H28ClFN6O3 and a molecular weight of 539.01 g/mol. Its IUPAC name is (2R)-1-[3-[4-(3-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-[4-(3-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881419
Molecular FormulaC27H28ClFN6O3
Molecular Weight539.01 g/mol
Exact Mass538.19
IUPAC Name(2R)-1-[3-[4-(3-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cc(Cl)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)29)37-13-19(36)10-30-4)33-27(14)35-11-17-7-18(28)9-31-23(17)12-35/h5-9,19,30,36H,10-13H2,1-4H3/t19-/m1/s1
InChIKeyOSEZZDXNCCWKIY-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-[3-[4-(3-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-(3-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[3-[4-(3-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (CID 118881419) is (2R)-1-[3-[4-(3-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[3-[4-(3-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[3-[4-(3-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cc(Cl)cnc4C3)n2)c1.
What is the InChIKey of (2R)-1-[3-[4-(3-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is OSEZZDXNCCWKIY-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)29)37-13-19(36)10-30-4)33-27(14)35-11-17-7-18(28)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-[3-[4-(3-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[3-[4-(3-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-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-[3-[4-(3-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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