[1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]methanol;6-(3,3-difluorocyclobutyl)oxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-oxocyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate

C76H87F15N20O10 — CID 157253970

About [1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]methanol;6-(3,3-difluorocyclobutyl)oxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-oxocyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate

[1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]methanol;6-(3,3-difluorocyclobutyl)oxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-oxocyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate (PubChem CID 157253970) has the molecular formula C76H87F15N20O10 and a molecular weight of 1725.63 g/mol. Its IUPAC name is [1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]methanol;6-(3,3-difluorocyclobutyl)oxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-oxocyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: [1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]methanol;6-(3,3-difluorocyclobutyl)oxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-oxocyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate
• PubChem CID: 157253970
• Molecular Formula: C76H87F15N20O10
• Molecular Weight: 1725.63 g/mol
• Exact Mass: 1724.67
• IUPAC Name: [1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]methanol;6-(3,3-difluorocyclobutyl)oxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-oxocyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(=O)C3)n2)n1.CCOC(=O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(F)(F)C3)n2)n1.FCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(F)(F)C3)n2)n1.OCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(F)(F)C3)n2)n1
• InChI: InChI=1S/C20H23F4N5O3.C20H23F2N5O4.C18H20F5N5O.C18H21F4N5O2/c1-2-31-17(30)14-5-8-29(28-14)18-26-15(25-12-3-6-19(21,22)7-4-12)9-16(27-18)32-13-10-20(23,24)11-13;1-2-30-18(29)15-5-8-27(26-15)19-24-16(23-12-3-6-20(21,22)7-4-12)11-17(25-19)31-14-9-13(28)10-14;19-10-12-3-6-28(27-12)16-25-14(24-11-1-4-17(20,21)5-2-11)7-15(26-16)29-13-8-18(22,23)9-13;19-17(20)4-1-11(2-5-17)23-14-7-15(29-13-8-18(21,22)9-13)25-16(24-14)27-6-3-12(10-28)26-27/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3,(H,25,26,27);5,8,11-12,14H,2-4,6-7,9-10H2,1H3,(H,23,24,25);3,6-7,11,13H,1-2,4-5,8-10H2,(H,24,25,26);3,6-7,11,13,28H,1-2,4-5,8-10H2,(H,23,24,25)
• InChIKey: AWQYXBQAYNRJAV-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 349.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1725.63
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]methanol;6-(3,3-difluorocyclobutyl)oxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-oxocyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate?

The IUPAC name of [1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]methanol;6-(3,3-difluorocyclobutyl)oxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-oxocyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate (CID 157253970) is [1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]methanol;6-(3,3-difluorocyclobutyl)oxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-oxocyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate.

What is the SMILES notation for [1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]methanol;6-(3,3-difluorocyclobutyl)oxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-oxocyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate?

The canonical SMILES for [1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]methanol;6-(3,3-difluorocyclobutyl)oxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-oxocyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(=O)C3)n2)n1.CCOC(=O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(F)(F)C3)n2)n1.FCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(F)(F)C3)n2)n1.OCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(F)(F)C3)n2)n1.

What is the InChIKey of [1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]methanol;6-(3,3-difluorocyclobutyl)oxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-oxocyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate?

The InChIKey is AWQYXBQAYNRJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N5O3.C20H23F2N5O4.C18H20F5N5O.C18H21F4N5O2/c1-2-31-17(30)14-5-8-29(28-14)18-26-15(25-12-3-6-19(21,22)7-4-12)9-16(27-18)32-13-10-20(23,24)11-13;1-2-30-18(29)15-5-8-27(26-15)19-24-16(23-12-3-6-20(21,22)7-4-12)11-17(25-19)31-14-9-13(28)10-14;19-10-12-3-6-28(27-12)16-25-14(24-11-1-4-17(20,21)5-2-11)7-15(26-16)29-13-8-18(22,23)9-13;19-17(20)4-1-11(2-5-17)23-14-7-15(29-13-8-18(21,22)9-13)25-16(24-14)27-6-3-12(10-28)26-27/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3,(H,25,26,27);5,8,11-12,14H,2-4,6-7,9-10H2,1H3,(H,23,24,25);3,6-7,11,13H,1-2,4-5,8-10H2,(H,24,25,26);3,6-7,11,13,28H,1-2,4-5,8-10H2,(H,23,24,25).

What are the key properties of [1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]methanol;6-(3,3-difluorocyclobutyl)oxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-oxocyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate?

[1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]methanol;6-(3,3-difluorocyclobutyl)oxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-oxocyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate has a molecular weight of 1725.63 g/mol, XLogP of 14.56, 26 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]methanol;6-(3,3-difluorocyclobutyl)oxy-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-(3,3-difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-oxocyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 157253970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).