[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;hydrochloride

C60H79Cl2F7N18O11 — CID 160684777

About [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;hydrochloride

[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;hydrochloride (PubChem CID 160684777) has the molecular formula C60H79Cl2F7N18O11 and a molecular weight of 1432.30 g/mol. Its IUPAC name is [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;hydrochloride
• PubChem CID: 160684777
• Molecular Formula: C60H79Cl2F7N18O11
• Molecular Weight: 1432.30 g/mol
• Exact Mass: 1430.54
• IUPAC Name: [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;hydrochloride
• SMILES: COC(=O)Cl.COC(=O)N1CC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3cc(C)c(CF)n3)n2)C1.COC(=O)N1CC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3cc(C)c(CO)n3)n2)C1.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CNC3)n2)nc1CO.Cl
• InChI: InChI=1S/C20H25F3N6O3.C20H26F2N6O4.C18H24F2N6O2.C2H3ClO2.ClH/c1-12-9-29(27-15(12)8-21)18-25-16(24-13-3-5-20(22,23)6-4-13)7-17(26-18)32-14-10-28(11-14)19(30)31-2;1-12-8-28(26-15(12)11-29)18-24-16(23-13-3-5-20(21,22)6-4-13)7-17(25-18)32-14-9-27(10-14)19(30)31-2;1-11-9-26(25-14(11)10-27)17-23-15(6-16(24-17)28-13-7-21-8-13)22-12-2-4-18(19,20)5-3-12;1-5-2(3)4;/h7,9,13-14H,3-6,8,10-11H2,1-2H3,(H,24,25,26);7-8,13-14,29H,3-6,9-11H2,1-2H3,(H,23,24,25);6,9,12-13,21,27H,2-5,7-8,10H2,1H3,(H,22,23,24);1H3;1H
• InChIKey: MYHXRQNPWHEEMF-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 332.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1432.30
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;hydrochloride?

The IUPAC name of [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;hydrochloride (CID 160684777) is [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;hydrochloride.

What is the SMILES notation for [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;hydrochloride?

The canonical SMILES for [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;hydrochloride is COC(=O)Cl.COC(=O)N1CC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3cc(C)c(CF)n3)n2)C1.COC(=O)N1CC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3cc(C)c(CO)n3)n2)C1.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CNC3)n2)nc1CO.Cl.

What is the InChIKey of [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;hydrochloride?

The InChIKey is MYHXRQNPWHEEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O3.C20H26F2N6O4.C18H24F2N6O2.C2H3ClO2.ClH/c1-12-9-29(27-15(12)8-21)18-25-16(24-13-3-5-20(22,23)6-4-13)7-17(26-18)32-14-10-28(11-14)19(30)31-2;1-12-8-28(26-15(12)11-29)18-24-16(23-13-3-5-20(21,22)6-4-13)7-17(25-18)32-14-9-27(10-14)19(30)31-2;1-11-9-26(25-14(11)10-27)17-23-15(6-16(24-17)28-13-7-21-8-13)22-12-2-4-18(19,20)5-3-12;1-5-2(3)4;/h7,9,13-14H,3-6,8,10-11H2,1-2H3,(H,24,25,26);7-8,13-14,29H,3-6,9-11H2,1-2H3,(H,23,24,25);6,9,12-13,21,27H,2-5,7-8,10H2,1H3,(H,22,23,24);1H3;1H.

What are the key properties of [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;hydrochloride?

[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;hydrochloride has a molecular weight of 1432.30 g/mol, XLogP of 8.76, 18 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;methyl carbonochloridate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 160684777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).