2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine

C26H33ClF2N6O2 — CID 144708069

About 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine

2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine (PubChem CID 144708069) has the molecular formula C26H33ClF2N6O2 and a molecular weight of 535.04 g/mol. Its IUPAC name is 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine
• PubChem CID: 144708069
• Molecular Formula: C26H33ClF2N6O2
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.23
• IUPAC Name: 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine
• SMILES: CNCCCOc1ccc(Cl)c(-c2nc(NC3CCN(C)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C26H33ClF2N6O2/c1-15-23(22-16(2)34-37-17(22)3)32-25(19-13-18(7-8-20(19)27)36-12-6-10-30-4)33-24(15)31-21-9-11-35(5)14-26(21,28)29/h7-8,13,21,30H,6,9-12,14H2,1-5H3,(H,31,32,33)
• InChIKey: SKNSBWOHNBFOAV-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 88.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
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 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine?

The IUPAC name of 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine (CID 144708069) is 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine.

What is the SMILES notation for 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine?

The canonical SMILES for 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine is CNCCCOc1ccc(Cl)c(-c2nc(NC3CCN(C)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1.

What is the InChIKey of 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine?

The InChIKey is SKNSBWOHNBFOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF2N6O2/c1-15-23(22-16(2)34-37-17(22)3)32-25(19-13-18(7-8-20(19)27)36-12-6-10-30-4)33-24(15)31-21-9-11-35(5)14-26(21,28)29/h7-8,13,21,30H,6,9-12,14H2,1-5H3,(H,31,32,33).

What are the key properties of 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine?

2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine has a molecular weight of 535.04 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine is sourced from PubChem (CID 144708069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).