6-(azetidin-3-yloxymethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxymethyl]pyrimidin-2-yl]pyrazole-3-carboxylate;methyl carbonochloridate

C116H158BrClF12N30O20 — CID 160551236

About 6-(azetidin-3-yloxymethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxymethyl]pyrimidin-2-yl]pyrazole-3-carboxylate;methyl carbonochloridate

6-(azetidin-3-yloxymethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxymethyl]pyrimidin-2-yl]pyrazole-3-carboxylate;methyl carbonochloridate (PubChem CID 160551236) has the molecular formula C116H158BrClF12N30O20 and a molecular weight of 2636.06 g/mol. Its IUPAC name is 6-(azetidin-3-yloxymethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxymethyl]pyrimidin-2-yl]pyrazole-3-carboxylate;methyl carbonochloridate.

Molecular Properties

• Compound Name: 6-(azetidin-3-yloxymethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxymethyl]pyrimidin-2-yl]pyrazole-3-carboxylate;methyl carbonochloridate
• PubChem CID: 160551236
• Molecular Formula: C116H158BrClF12N30O20
• Molecular Weight: 2636.06 g/mol
• Exact Mass: 2633.09
• IUPAC Name: 6-(azetidin-3-yloxymethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxymethyl]pyrimidin-2-yl]pyrazole-3-carboxylate;methyl carbonochloridate
• SMILES: CC(C)(C)OC(=O)N1CC(O)C1.CC(C)(C)OC(=O)N1CC(OCc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CF)n3)n2)C1.CC(C)(C)OC(=O)N1CC(OCc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CO)n3)n2)C1.CCOC(=O)c1ccn(-c2nc(CBr)cc(NC3CCC(F)(F)CC3)n2)n1.CCOC(=O)c1ccn(-c2nc(COC3CN(C(=O)OC(C)(C)C)C3)cc(NC3CCC(F)(F)CC3)n2)n1.COC(=O)Cl.FCc1ccn(-c2nc(COC3CNC3)cc(NC3CCC(F)(F)CC3)n2)n1
• InChI: InChI=1S/C25H34F2N6O5.C23H31F3N6O3.C23H32F2N6O4.C18H23F3N6O.C17H20BrF2N5O2.C8H15NO3.C2H3ClO2/c1-5-36-21(34)19-8-11-33(31-19)22-29-17(12-20(30-22)28-16-6-9-25(26,27)10-7-16)15-37-18-13-32(14-18)23(35)38-24(2,3)4;1-22(2,3)35-21(33)31-12-18(13-31)34-14-17-10-19(27-15-4-7-23(25,26)8-5-15)29-20(28-17)32-9-6-16(11-24)30-32;1-22(2,3)35-21(33)30-11-18(12-30)34-14-17-10-19(26-15-4-7-23(24,25)8-5-15)28-20(27-17)31-9-6-16(13-32)29-31;19-8-13-3-6-27(26-13)17-24-14(11-28-15-9-22-10-15)7-16(25-17)23-12-1-4-18(20,21)5-2-12;1-2-27-15(26)13-5-8-25(24-13)16-22-12(10-18)9-14(23-16)21-11-3-6-17(19,20)7-4-11;1-8(2,3)12-7(11)9-4-6(10)5-9;1-5-2(3)4/h8,11-12,16,18H,5-7,9-10,13-15H2,1-4H3,(H,28,29,30);6,9-10,15,18H,4-5,7-8,11-14H2,1-3H3,(H,27,28,29);6,9-10,15,18,32H,4-5,7-8,11-14H2,1-3H3,(H,26,27,28);3,6-7,12,15,22H,1-2,4-5,8-11H2,(H,23,24,25);5,8-9,11H,2-4,6-7,10H2,1H3,(H,21,22,23);6,10H,4-5H2,1-3H3;1H3
• InChIKey: QYCFTCZUSAFXAS-UHFFFAOYSA-N
• XLogP: 19.43
• TPSA: 564.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 46
• Rotatable Bonds: 35
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2636.06
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-yloxymethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxymethyl]pyrimidin-2-yl]pyrazole-3-carboxylate;methyl carbonochloridate?

The IUPAC name of 6-(azetidin-3-yloxymethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxymethyl]pyrimidin-2-yl]pyrazole-3-carboxylate;methyl carbonochloridate (CID 160551236) is 6-(azetidin-3-yloxymethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxymethyl]pyrimidin-2-yl]pyrazole-3-carboxylate;methyl carbonochloridate.

What is the SMILES notation for 6-(azetidin-3-yloxymethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxymethyl]pyrimidin-2-yl]pyrazole-3-carboxylate;methyl carbonochloridate?

The canonical SMILES for 6-(azetidin-3-yloxymethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxymethyl]pyrimidin-2-yl]pyrazole-3-carboxylate;methyl carbonochloridate is CC(C)(C)OC(=O)N1CC(O)C1.CC(C)(C)OC(=O)N1CC(OCc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CF)n3)n2)C1.CC(C)(C)OC(=O)N1CC(OCc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CO)n3)n2)C1.CCOC(=O)c1ccn(-c2nc(CBr)cc(NC3CCC(F)(F)CC3)n2)n1.CCOC(=O)c1ccn(-c2nc(COC3CN(C(=O)OC(C)(C)C)C3)cc(NC3CCC(F)(F)CC3)n2)n1.COC(=O)Cl.FCc1ccn(-c2nc(COC3CNC3)cc(NC3CCC(F)(F)CC3)n2)n1.

What is the InChIKey of 6-(azetidin-3-yloxymethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxymethyl]pyrimidin-2-yl]pyrazole-3-carboxylate;methyl carbonochloridate?

The InChIKey is QYCFTCZUSAFXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N6O5.C23H31F3N6O3.C23H32F2N6O4.C18H23F3N6O.C17H20BrF2N5O2.C8H15NO3.C2H3ClO2/c1-5-36-21(34)19-8-11-33(31-19)22-29-17(12-20(30-22)28-16-6-9-25(26,27)10-7-16)15-37-18-13-32(14-18)23(35)38-24(2,3)4;1-22(2,3)35-21(33)31-12-18(13-31)34-14-17-10-19(27-15-4-7-23(25,26)8-5-15)29-20(28-17)32-9-6-16(11-24)30-32;1-22(2,3)35-21(33)30-11-18(12-30)34-14-17-10-19(26-15-4-7-23(24,25)8-5-15)28-20(27-17)31-9-6-16(13-32)29-31;19-8-13-3-6-27(26-13)17-24-14(11-28-15-9-22-10-15)7-16(25-17)23-12-1-4-18(20,21)5-2-12;1-2-27-15(26)13-5-8-25(24-13)16-22-12(10-18)9-14(23-16)21-11-3-6-17(19,20)7-4-11;1-8(2,3)12-7(11)9-4-6(10)5-9;1-5-2(3)4/h8,11-12,16,18H,5-7,9-10,13-15H2,1-4H3,(H,28,29,30);6,9-10,15,18H,4-5,7-8,11-14H2,1-3H3,(H,27,28,29);6,9-10,15,18,32H,4-5,7-8,11-14H2,1-3H3,(H,26,27,28);3,6-7,12,15,22H,1-2,4-5,8-11H2,(H,23,24,25);5,8-9,11H,2-4,6-7,10H2,1H3,(H,21,22,23);6,10H,4-5H2,1-3H3;1H3.

What are the key properties of 6-(azetidin-3-yloxymethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxymethyl]pyrimidin-2-yl]pyrazole-3-carboxylate;methyl carbonochloridate?

6-(azetidin-3-yloxymethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxymethyl]pyrimidin-2-yl]pyrazole-3-carboxylate;methyl carbonochloridate has a molecular weight of 2636.06 g/mol, XLogP of 19.43, 35 rotatable bonds, 8 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azetidin-3-yloxymethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-[[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]methoxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxymethyl]pyrimidin-2-yl]pyrazole-3-carboxylate;methyl carbonochloridate is sourced from PubChem (CID 160551236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).