3-[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]-N-methylpropan-1-amine

C27H28ClFN6O2 — CID 144708178

About 3-[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]-N-methylpropan-1-amine

3-[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]-N-methylpropan-1-amine (PubChem CID 144708178) has the molecular formula C27H28ClFN6O2 and a molecular weight of 523.01 g/mol. Its IUPAC name is 3-[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]-N-methylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[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]-N-methylpropan-1-amine
• PubChem CID: 144708178
• Molecular Formula: C27H28ClFN6O2
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.19
• IUPAC Name: 3-[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]-N-methylpropan-1-amine
• SMILES: CNCCCOc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cc(Cl)cnc4C3)n2)c1
• InChI: InChI=1S/C27H28ClFN6O2/c1-15-25(24-16(2)34-37-17(24)3)32-26(21-11-20(6-7-22(21)29)36-9-5-8-30-4)33-27(15)35-13-18-10-19(28)12-31-23(18)14-35/h6-7,10-12,30H,5,8-9,13-14H2,1-4H3
• InChIKey: YKQSJSOEVSTZQS-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 89.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[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]-N-methylpropan-1-amine?

The IUPAC name of 3-[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]-N-methylpropan-1-amine (CID 144708178) is 3-[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]-N-methylpropan-1-amine.

What is the SMILES notation for 3-[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]-N-methylpropan-1-amine?

The canonical SMILES for 3-[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]-N-methylpropan-1-amine is CNCCCOc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cc(Cl)cnc4C3)n2)c1.

What is the InChIKey of 3-[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]-N-methylpropan-1-amine?

The InChIKey is YKQSJSOEVSTZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O2/c1-15-25(24-16(2)34-37-17(24)3)32-26(21-11-20(6-7-22(21)29)36-9-5-8-30-4)33-27(15)35-13-18-10-19(28)12-31-23(18)14-35/h6-7,10-12,30H,5,8-9,13-14H2,1-4H3.

What are the key properties of 3-[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]-N-methylpropan-1-amine?

3-[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]-N-methylpropan-1-amine has a molecular weight of 523.01 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]-N-methylpropan-1-amine is sourced from PubChem (CID 144708178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).