(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

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 CID: 118881433
• Molecular Formula: C25H25ClFN7O3
• Molecular Weight: 525.97 g/mol
• Exact Mass: 525.17
• 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
• SMILES: CNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(Cl)c(N3Cc4nccnc4C3)n2)c1
• InChI: 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
• InChIKey: NVNIUQUYFPSWMS-OAHLLOKOSA-N
• XLogP: 3.48
• TPSA: 122.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.97
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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).