3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate

C56H69F8N15O8 — CID 159703725

About 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate

3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate (PubChem CID 159703725) has the molecular formula C56H69F8N15O8 and a molecular weight of 1232.25 g/mol. Its IUPAC name is 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate
• PubChem CID: 159703725
• Molecular Formula: C56H69F8N15O8
• Molecular Weight: 1232.25 g/mol
• Exact Mass: 1231.53
• IUPAC Name: 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(O)C3)n2)n1.FCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(F)C3)n2)n1.OCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CC(O)C3)n2)n1
• InChI: InChI=1S/C20H25F2N5O4.C18H21F4N5O.C18H23F2N5O3/c1-2-30-18(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;19-10-13-3-6-27(26-13)17-24-15(23-12-1-4-18(21,22)5-2-12)9-16(25-17)28-14-7-11(20)8-14;19-18(20)4-1-11(2-5-18)21-15-9-16(28-14-7-13(27)8-14)23-17(22-15)25-6-3-12(10-26)24-25/h5,8,11-14,28H,2-4,6-7,9-10H2,1H3,(H,23,24,25);3,6,9,11-12,14H,1-2,4-5,7-8,10H2,(H,23,24,25);3,6,9,11,13-14,26-27H,1-2,4-5,7-8,10H2,(H,21,22,23)
• InChIKey: MXYGCXXMQINFCD-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 281.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1232.25
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

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

The IUPAC name of 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate (CID 159703725) is 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate.

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

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

What is the InChIKey of 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate?

The InChIKey is MXYGCXXMQINFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O4.C18H21F4N5O.C18H23F2N5O3/c1-2-30-18(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;19-10-13-3-6-27(26-13)17-24-15(23-12-1-4-18(21,22)5-2-12)9-16(25-17)28-14-7-11(20)8-14;19-18(20)4-1-11(2-5-18)21-15-9-16(28-14-7-13(27)8-14)23-17(22-15)25-6-3-12(10-26)24-25/h5,8,11-14,28H,2-4,6-7,9-10H2,1H3,(H,23,24,25);3,6,9,11-12,14H,1-2,4-5,7-8,10H2,(H,23,24,25);3,6,9,11,13-14,26-27H,1-2,4-5,7-8,10H2,(H,21,22,23).

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

3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate has a molecular weight of 1232.25 g/mol, XLogP of 8.78, 19 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxycyclobutan-1-ol;N-(4,4-difluorocyclohexyl)-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(3-hydroxycyclobutyl)oxypyrimidin-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 159703725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).