(2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-chloro-5-[[(2R)-oxiran-2-yl]methoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine

C52H62Cl2F4N10O6 — CID 161050243

About (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-chloro-5-[[(2R)-oxiran-2-yl]methoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine

(2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-chloro-5-[[(2R)-oxiran-2-yl]methoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine (PubChem CID 161050243) has the molecular formula C52H62Cl2F4N10O6 and a molecular weight of 1070.03 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-chloro-5-[[(2R)-oxiran-2-yl]methoxy]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: (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-chloro-5-[[(2R)-oxiran-2-yl]methoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine
• PubChem CID: 161050243
• Molecular Formula: C52H62Cl2F4N10O6
• Molecular Weight: 1070.03 g/mol
• Exact Mass: 1068.42
• IUPAC Name: (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-chloro-5-[[(2R)-oxiran-2-yl]methoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine
• SMILES: CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC3CCN(C)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1.Cc1noc(C)c1-c1nc(-c2cc(OC[C@H]3CO3)ccc2Cl)nc(NC2CCN(C)CC2(F)F)c1C
• InChI: InChI=1S/C27H34ClF2N5O3.C25H28ClF2N5O3/c1-6-7-18(36)13-37-19-8-9-21(28)20(12-19)26-32-24(23-16(3)34-38-17(23)4)15(2)25(33-26)31-22-10-11-35(5)14-27(22,29)30;1-13-22(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/h8-9,12,18,22,36H,6-7,10-11,13-14H2,1-5H3,(H,31,32,33);5-6,9,17,20H,7-8,10-12H2,1-4H3,(H,29,30,31)/t18-,22?;17-,20?/m10/s1
• InChIKey: UCASXGIRSPOAOJ-WKBOBUQDSA-N
• XLogP: 10.57
• TPSA: 185.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.03
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-chloro-5-[[(2R)-oxiran-2-yl]methoxy]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 (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-chloro-5-[[(2R)-oxiran-2-yl]methoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine (CID 161050243) is (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-chloro-5-[[(2R)-oxiran-2-yl]methoxy]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 (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-chloro-5-[[(2R)-oxiran-2-yl]methoxy]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 (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-chloro-5-[[(2R)-oxiran-2-yl]methoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine is CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC3CCN(C)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1.Cc1noc(C)c1-c1nc(-c2cc(OC[C@H]3CO3)ccc2Cl)nc(NC2CCN(C)CC2(F)F)c1C.

What is the InChIKey of (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-chloro-5-[[(2R)-oxiran-2-yl]methoxy]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 UCASXGIRSPOAOJ-WKBOBUQDSA-N. The full InChI is InChI=1S/C27H34ClF2N5O3.C25H28ClF2N5O3/c1-6-7-18(36)13-37-19-8-9-21(28)20(12-19)26-32-24(23-16(3)34-38-17(23)4)15(2)25(33-26)31-22-10-11-35(5)14-27(22,29)30;1-13-22(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/h8-9,12,18,22,36H,6-7,10-11,13-14H2,1-5H3,(H,31,32,33);5-6,9,17,20H,7-8,10-12H2,1-4H3,(H,29,30,31)/t18-,22?;17-,20?/m10/s1.

What are the key properties of (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-chloro-5-[[(2R)-oxiran-2-yl]methoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine?

(2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-chloro-5-[[(2R)-oxiran-2-yl]methoxy]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 1070.03 g/mol, XLogP of 10.57, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-chloro-5-[[(2R)-oxiran-2-yl]methoxy]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 161050243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).