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

C28H36ClFN6O2 — CID 144708041

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

2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine (PubChem CID 144708041) has the molecular formula C28H36ClFN6O2 and a molecular weight of 543.09 g/mol. Its IUPAC name is 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-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-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine
• PubChem CID: 144708041
• Molecular Formula: C28H36ClFN6O2
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.26
• IUPAC Name: 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine
• SMILES: CNCCCOc1ccc(Cl)c(-c2nc(NC3CCN(C4CC4)CC3F)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C28H36ClFN6O2/c1-16-26(25-17(2)35-38-18(25)3)33-28(21-14-20(8-9-22(21)29)37-13-5-11-31-4)34-27(16)32-24-10-12-36(15-23(24)30)19-6-7-19/h8-9,14,19,23-24,31H,5-7,10-13,15H2,1-4H3,(H,32,33,34)
• InChIKey: QNKRAQGMWMIJHW-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 88.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	5.35
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-(1-cyclopropyl-3-fluoropiperidin-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-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine (CID 144708041) is 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-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-(1-cyclopropyl-3-fluoropiperidin-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-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine is CNCCCOc1ccc(Cl)c(-c2nc(NC3CCN(C4CC4)CC3F)c(C)c(-c3c(C)noc3C)n2)c1.

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

The InChIKey is QNKRAQGMWMIJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN6O2/c1-16-26(25-17(2)35-38-18(25)3)33-28(21-14-20(8-9-22(21)29)37-13-5-11-31-4)34-27(16)32-24-10-12-36(15-23(24)30)19-6-7-19/h8-9,14,19,23-24,31H,5-7,10-13,15H2,1-4H3,(H,32,33,34).

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

2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine has a molecular weight of 543.09 g/mol, XLogP of 5.35, 10 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-(1-cyclopropyl-3-fluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine is sourced from PubChem (CID 144708041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).