[1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;3,5-dimethyl-1H-pyrazole;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazole-3-carboxylate

C84H104BrF9N28O5 — CID 158153237

About [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;3,5-dimethyl-1H-pyrazole;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazole-3-carboxylate

[1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;3,5-dimethyl-1H-pyrazole;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazole-3-carboxylate (PubChem CID 158153237) has the molecular formula C84H104BrF9N28O5 and a molecular weight of 1836.83 g/mol. Its IUPAC name is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;3,5-dimethyl-1H-pyrazole;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;3,5-dimethyl-1H-pyrazole;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazole-3-carboxylate
• PubChem CID: 158153237
• Molecular Formula: C84H104BrF9N28O5
• Molecular Weight: 1836.83 g/mol
• Exact Mass: 1834.78
• IUPAC Name: [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;3,5-dimethyl-1H-pyrazole;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1ccn(-c2nc(CBr)cc(NC3CCC(F)(F)CC3)n2)n1.CCOC(=O)c1ccn(-c2nc(Cn3nc(C)cc3C)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)[nH]n1.Cc1cc(C)n(Cc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CF)n3)n2)n1.Cc1cc(C)n(Cc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CO)n3)n2)n1
• InChI: InChI=1S/C22H27F2N7O2.C20H24F3N7.C20H25F2N7O.C17H20BrF2N5O2.C5H8N2/c1-4-33-20(32)18-7-10-30(29-18)21-26-17(13-31-15(3)11-14(2)28-31)12-19(27-21)25-16-5-8-22(23,24)9-6-16;1-13-9-14(2)30(27-13)12-17-10-18(24-15-3-6-20(22,23)7-4-15)26-19(25-17)29-8-5-16(11-21)28-29;1-13-9-14(2)29(26-13)11-17-10-18(23-15-3-6-20(21,22)7-4-15)25-19(24-17)28-8-5-16(12-30)27-28;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;1-4-3-5(2)7-6-4/h7,10-12,16H,4-6,8-9,13H2,1-3H3,(H,25,26,27);5,8-10,15H,3-4,6-7,11-12H2,1-2H3,(H,24,25,26);5,8-10,15,30H,3-4,6-7,11-12H2,1-2H3,(H,23,24,25);5,8-9,11H,2-4,6-7,10H2,1H3,(H,21,22,23);3H,1-2H3,(H,6,7)
• InChIKey: FVJJDEZQMCJVHS-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 377.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1836.83
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;3,5-dimethyl-1H-pyrazole;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazole-3-carboxylate?

The IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;3,5-dimethyl-1H-pyrazole;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazole-3-carboxylate (CID 158153237) is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;3,5-dimethyl-1H-pyrazole;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazole-3-carboxylate.

What is the SMILES notation for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;3,5-dimethyl-1H-pyrazole;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazole-3-carboxylate?

The canonical SMILES for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;3,5-dimethyl-1H-pyrazole;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2nc(CBr)cc(NC3CCC(F)(F)CC3)n2)n1.CCOC(=O)c1ccn(-c2nc(Cn3nc(C)cc3C)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)[nH]n1.Cc1cc(C)n(Cc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CF)n3)n2)n1.Cc1cc(C)n(Cc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CO)n3)n2)n1.

What is the InChIKey of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;3,5-dimethyl-1H-pyrazole;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazole-3-carboxylate?

The InChIKey is FVJJDEZQMCJVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7O2.C20H24F3N7.C20H25F2N7O.C17H20BrF2N5O2.C5H8N2/c1-4-33-20(32)18-7-10-30(29-18)21-26-17(13-31-15(3)11-14(2)28-31)12-19(27-21)25-16-5-8-22(23,24)9-6-16;1-13-9-14(2)30(27-13)12-17-10-18(24-15-3-6-20(22,23)7-4-15)26-19(25-17)29-8-5-16(11-21)28-29;1-13-9-14(2)29(26-13)11-17-10-18(23-15-3-6-20(21,22)7-4-15)25-19(24-17)28-8-5-16(12-30)27-28;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;1-4-3-5(2)7-6-4/h7,10-12,16H,4-6,8-9,13H2,1-3H3,(H,25,26,27);5,8-10,15H,3-4,6-7,11-12H2,1-2H3,(H,24,25,26);5,8-10,15,30H,3-4,6-7,11-12H2,1-2H3,(H,23,24,25);5,8-9,11H,2-4,6-7,10H2,1H3,(H,21,22,23);3H,1-2H3,(H,6,7).

What are the key properties of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;3,5-dimethyl-1H-pyrazole;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazole-3-carboxylate?

[1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;3,5-dimethyl-1H-pyrazole;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazole-3-carboxylate has a molecular weight of 1836.83 g/mol, XLogP of 15.43, 25 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;3,5-dimethyl-1H-pyrazole;ethyl 1-[4-(bromomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 158153237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).