1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate

C85H114F8N24O14 — CID 159306029

About 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate

1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate (PubChem CID 159306029) has the molecular formula C85H114F8N24O14 and a molecular weight of 1847.98 g/mol. Its IUPAC name is 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate
• PubChem CID: 159306029
• Molecular Formula: C85H114F8N24O14
• Molecular Weight: 1847.98 g/mol
• Exact Mass: 1846.88
• IUPAC Name: 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(C=O)n3)n2)C1.CC(C)(C)OC(=O)N1CC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CO)n3)n2)C1.CC(O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C(=O)OC(C)(C)C)C3)n2)n1.CC(O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CNC3)n2)n1
• InChI: InChI=1S/C23H32F2N6O4.C22H30F2N6O4.C22H28F2N6O4.C18H24F2N6O2/c1-14(32)17-7-10-31(29-17)20-27-18(26-15-5-8-23(24,25)9-6-15)11-19(28-20)34-16-12-30(13-16)21(33)35-22(2,3)4;2*1-21(2,3)34-20(32)29-11-16(12-29)33-18-10-17(25-14-4-7-22(23,24)8-5-14)26-19(27-18)30-9-6-15(13-31)28-30;1-11(27)14-4-7-26(25-14)17-23-15(8-16(24-17)28-13-9-21-10-13)22-12-2-5-18(19,20)6-3-12/h7,10-11,14-16,32H,5-6,8-9,12-13H2,1-4H3,(H,26,27,28);6,9-10,14,16,31H,4-5,7-8,11-13H2,1-3H3,(H,25,26,27);6,9-10,13-14,16H,4-5,7-8,11-12H2,1-3H3,(H,25,26,27);4,7-8,11-13,21,27H,2-3,5-6,9-10H2,1H3,(H,22,23,24)
• InChIKey: LBXUUQGGZYTVPN-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 437.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 24
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1847.98
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate?

The IUPAC name of 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate (CID 159306029) is 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate.

What is the SMILES notation for 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate?

The canonical SMILES for 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(C=O)n3)n2)C1.CC(C)(C)OC(=O)N1CC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CO)n3)n2)C1.CC(O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C(=O)OC(C)(C)C)C3)n2)n1.CC(O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CNC3)n2)n1.

What is the InChIKey of 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate?

The InChIKey is LBXUUQGGZYTVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N6O4.C22H30F2N6O4.C22H28F2N6O4.C18H24F2N6O2/c1-14(32)17-7-10-31(29-17)20-27-18(26-15-5-8-23(24,25)9-6-15)11-19(28-20)34-16-12-30(13-16)21(33)35-22(2,3)4;2*1-21(2,3)34-20(32)29-11-16(12-29)33-18-10-17(25-14-4-7-22(23,24)8-5-14)26-19(27-18)30-9-6-15(13-31)28-30;1-11(27)14-4-7-26(25-14)17-23-15(8-16(24-17)28-13-9-21-10-13)22-12-2-5-18(19,20)6-3-12/h7,10-11,14-16,32H,5-6,8-9,12-13H2,1-4H3,(H,26,27,28);6,9-10,14,16,31H,4-5,7-8,11-13H2,1-3H3,(H,25,26,27);6,9-10,13-14,16H,4-5,7-8,11-12H2,1-3H3,(H,25,26,27);4,7-8,11-13,21,27H,2-3,5-6,9-10H2,1H3,(H,22,23,24).

What are the key properties of 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate?

1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate has a molecular weight of 1847.98 g/mol, XLogP of 12.36, 24 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 159306029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).