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

C25H28ClF2N5O3 — CID 118868132

About 2-[2-chloro-5-(oxiran-2-ylmethoxy)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-(oxiran-2-ylmethoxy)phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine (PubChem CID 118868132) has the molecular formula C25H28ClF2N5O3 and a molecular weight of 519.98 g/mol. Its IUPAC name is 2-[2-chloro-5-(oxiran-2-ylmethoxy)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-(oxiran-2-ylmethoxy)phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine
• PubChem CID: 118868132
• Molecular Formula: C25H28ClF2N5O3
• Molecular Weight: 519.98 g/mol
• Exact Mass: 519.18
• IUPAC Name: 2-[2-chloro-5-(oxiran-2-ylmethoxy)phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine
• SMILES: Cc1noc(C)c1-c1nc(-c2cc(OCC3CO3)ccc2Cl)nc(NC2CCN(C)CC2(F)F)c1C
• InChI: InChI=1S/C25H28ClF2N5O3/c1-13-22(21-14(2)32-36-15(21)3)30-24(18-9-16(5-6-19(18)26)34-10-17-11-35-17)31-23(13)29-20-7-8-33(4)12-25(20,27)28/h5-6,9,17,20H,7-8,10-12H2,1-4H3,(H,29,30,31)
• InChIKey: WRYYNDJLHLVOAD-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.98
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(oxiran-2-ylmethoxy)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-(oxiran-2-ylmethoxy)phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine (CID 118868132) is 2-[2-chloro-5-(oxiran-2-ylmethoxy)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-(oxiran-2-ylmethoxy)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-(oxiran-2-ylmethoxy)phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine is Cc1noc(C)c1-c1nc(-c2cc(OCC3CO3)ccc2Cl)nc(NC2CCN(C)CC2(F)F)c1C.

What is the InChIKey of 2-[2-chloro-5-(oxiran-2-ylmethoxy)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 WRYYNDJLHLVOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N5O3/c1-13-22(21-14(2)32-36-15(21)3)30-24(18-9-16(5-6-19(18)26)34-10-17-11-35-17)31-23(13)29-20-7-8-33(4)12-25(20,27)28/h5-6,9,17,20H,7-8,10-12H2,1-4H3,(H,29,30,31).

What are the key properties of 2-[2-chloro-5-(oxiran-2-ylmethoxy)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-(oxiran-2-ylmethoxy)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 519.98 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-(oxiran-2-ylmethoxy)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 118868132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).