3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-ethylpyrazol-4-amine;3-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one

C52H69ClN12O4 — CID 158423361

About 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-ethylpyrazol-4-amine;3-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one

3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-ethylpyrazol-4-amine;3-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one (PubChem CID 158423361) has the molecular formula C52H69ClN12O4 and a molecular weight of 961.66 g/mol. Its IUPAC name is 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-ethylpyrazol-4-amine;3-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-ethylpyrazol-4-amine;3-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one
• PubChem CID: 158423361
• Molecular Formula: C52H69ClN12O4
• Molecular Weight: 961.66 g/mol
• Exact Mass: 960.53
• IUPAC Name: 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-ethylpyrazol-4-amine;3-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one
• SMILES: CCn1cc(N)cn1.CCn1cc(Nc2nccc(-c3ccc(CCC(=O)N4CC(OC(C)(C)C)C4)c(C)c3)n2)cn1.Cc1cc(-c2ccnc(Cl)n2)ccc1CCC(=O)N1CC(OC(C)(C)C)C1
• InChI: InChI=1S/C26H34N6O2.C21H26ClN3O2.C5H9N3/c1-6-32-15-21(14-28-32)29-25-27-12-11-23(30-25)20-8-7-19(18(2)13-20)9-10-24(33)31-16-22(17-31)34-26(3,4)5;1-14-11-16(18-9-10-23-20(22)24-18)6-5-15(14)7-8-19(26)25-12-17(13-25)27-21(2,3)4;1-2-8-4-5(6)3-7-8/h7-8,11-15,22H,6,9-10,16-17H2,1-5H3,(H,27,29,30);5-6,9-11,17H,7-8,12-13H2,1-4H3;3-4H,2,6H2,1H3
• InChIKey: HATFQGZCUVSMBT-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 184.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.66
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-ethylpyrazol-4-amine;3-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one?

The IUPAC name of 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-ethylpyrazol-4-amine;3-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one (CID 158423361) is 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-ethylpyrazol-4-amine;3-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-ethylpyrazol-4-amine;3-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one?

The canonical SMILES for 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-ethylpyrazol-4-amine;3-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one is CCn1cc(N)cn1.CCn1cc(Nc2nccc(-c3ccc(CCC(=O)N4CC(OC(C)(C)C)C4)c(C)c3)n2)cn1.Cc1cc(-c2ccnc(Cl)n2)ccc1CCC(=O)N1CC(OC(C)(C)C)C1.

What is the InChIKey of 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-ethylpyrazol-4-amine;3-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one?

The InChIKey is HATFQGZCUVSMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2.C21H26ClN3O2.C5H9N3/c1-6-32-15-21(14-28-32)29-25-27-12-11-23(30-25)20-8-7-19(18(2)13-20)9-10-24(33)31-16-22(17-31)34-26(3,4)5;1-14-11-16(18-9-10-23-20(22)24-18)6-5-15(14)7-8-19(26)25-12-17(13-25)27-21(2,3)4;1-2-8-4-5(6)3-7-8/h7-8,11-15,22H,6,9-10,16-17H2,1-5H3,(H,27,29,30);5-6,9-11,17H,7-8,12-13H2,1-4H3;3-4H,2,6H2,1H3.

What are the key properties of 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-ethylpyrazol-4-amine;3-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one?

3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-ethylpyrazol-4-amine;3-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one has a molecular weight of 961.66 g/mol, XLogP of 8.92, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-ethylpyrazol-4-amine;3-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 158423361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).