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

C25H25ClFN7O3 — CID 118881433

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

IUPAC(2R)-1-[3-[5-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(Cl)c(N3Cc4nccnc4C3)n2)c1
InChIInChI=1S/C25H25ClFN7O3/c1-13-21(14(2)37-33-13)23-22(26)25(34-10-19-20(11-34)30-7-6-29-19)32-24(31-23)17-8-16(4-5-18(17)27)36-12-15(35)9-28-3/h4-8,15,28,35H,9-12H2,1-3H3/t15-/m1/s1
InChIKeyNVNIUQUYFPSWMS-OAHLLOKOSA-N
MW525.97 g/mol
LogP3.48
Rot. Bonds8

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

(2R)-1-[3-[5-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881433) has the molecular formula C25H25ClFN7O3 and a molecular weight of 525.97 g/mol. Its IUPAC name is (2R)-1-[3-[5-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-[5-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881433
Molecular FormulaC25H25ClFN7O3
Molecular Weight525.97 g/mol
Exact Mass525.17
IUPAC Name(2R)-1-[3-[5-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(Cl)c(N3Cc4nccnc4C3)n2)c1
InChIInChI=1S/C25H25ClFN7O3/c1-13-21(14(2)37-33-13)23-22(26)25(34-10-19-20(11-34)30-7-6-29-19)32-24(31-23)17-8-16(4-5-18(17)27)36-12-15(35)9-28-3/h4-8,15,28,35H,9-12H2,1-3H3/t15-/m1/s1
InChIKeyNVNIUQUYFPSWMS-OAHLLOKOSA-N
XLogP3.48
TPSA122.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.97
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-1-[3-[5-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-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-[5-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[3-[5-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (CID 118881433) is (2R)-1-[3-[5-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[3-[5-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[3-[5-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(Cl)c(N3Cc4nccnc4C3)n2)c1.
What is the InChIKey of (2R)-1-[3-[5-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is NVNIUQUYFPSWMS-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H25ClFN7O3/c1-13-21(14(2)37-33-13)23-22(26)25(34-10-19-20(11-34)30-7-6-29-19)32-24(31-23)17-8-16(4-5-18(17)27)36-12-15(35)9-28-3/h4-8,15,28,35H,9-12H2,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-1-[3-[5-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[3-[5-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 525.97 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[5-chloro-4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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