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

C28H34ClN5O3 — CID 123332568

About 2-[2-chloro-5-(oxiran-2-ylmethoxy)phenyl]-N-(1-cyclopropyl-2-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-(1-cyclopropyl-2-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine (PubChem CID 123332568) has the molecular formula C28H34ClN5O3 and a molecular weight of 524.07 g/mol. Its IUPAC name is 2-[2-chloro-5-(oxiran-2-ylmethoxy)phenyl]-N-(1-cyclopropyl-2-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-(1-cyclopropyl-2-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine
• PubChem CID: 123332568
• Molecular Formula: C28H34ClN5O3
• Molecular Weight: 524.07 g/mol
• Exact Mass: 523.24
• IUPAC Name: 2-[2-chloro-5-(oxiran-2-ylmethoxy)phenyl]-N-(1-cyclopropyl-2-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(C3CC3)C(C)C2)c1C
• InChI: InChI=1S/C28H34ClN5O3/c1-15-11-19(9-10-34(15)20-5-6-20)30-27-16(2)26(25-17(3)33-37-18(25)4)31-28(32-27)23-12-21(7-8-24(23)29)35-13-22-14-36-22/h7-8,12,15,19-20,22H,5-6,9-11,13-14H2,1-4H3,(H,30,31,32)
• InChIKey: ZNWDVTCVGXVUMQ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 88.84 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	524.07
LogP ≤ 5	5.58
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-(1-cyclopropyl-2-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-(1-cyclopropyl-2-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine (CID 123332568) is 2-[2-chloro-5-(oxiran-2-ylmethoxy)phenyl]-N-(1-cyclopropyl-2-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-(1-cyclopropyl-2-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-(1-cyclopropyl-2-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(C3CC3)C(C)C2)c1C.

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

The InChIKey is ZNWDVTCVGXVUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O3/c1-15-11-19(9-10-34(15)20-5-6-20)30-27-16(2)26(25-17(3)33-37-18(25)4)31-28(32-27)23-12-21(7-8-24(23)29)35-13-22-14-36-22/h7-8,12,15,19-20,22H,5-6,9-11,13-14H2,1-4H3,(H,30,31,32).

What are the key properties of 2-[2-chloro-5-(oxiran-2-ylmethoxy)phenyl]-N-(1-cyclopropyl-2-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-(1-cyclopropyl-2-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine has a molecular weight of 524.07 g/mol, XLogP of 5.58, 8 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-(1-cyclopropyl-2-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine is sourced from PubChem (CID 123332568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).