6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylic acid;2-[6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]propan-2-ol;ethyl 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylate

C52H67F6N15O5 — CID 158276194

About 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylic acid;2-[6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]propan-2-ol;ethyl 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylate

6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylic acid;2-[6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]propan-2-ol;ethyl 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylate (PubChem CID 158276194) has the molecular formula C52H67F6N15O5 and a molecular weight of 1096.20 g/mol. Its IUPAC name is 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylic acid;2-[6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]propan-2-ol;ethyl 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylic acid;2-[6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]propan-2-ol;ethyl 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylate
• PubChem CID: 158276194
• Molecular Formula: C52H67F6N15O5
• Molecular Weight: 1096.20 g/mol
• Exact Mass: 1095.54
• IUPAC Name: 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylic acid;2-[6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]propan-2-ol;ethyl 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylate
• SMILES: CCOC(=O)c1cc(NC2CCCC(F)(F)C2)nc(-n2nc(C)cc2C)n1.Cc1cc(C)n(-c2nc(NC3CCCC(F)(F)C3)cc(C(=O)O)n2)n1.Cc1cc(C)n(-c2nc(NC3CCCC(F)(F)C3)cc(C(C)(C)O)n2)n1
• InChI: InChI=1S/C18H23F2N5O2.C18H25F2N5O.C16H19F2N5O2/c1-4-27-16(26)14-9-15(21-13-6-5-7-18(19,20)10-13)23-17(22-14)25-12(3)8-11(2)24-25;1-11-8-12(2)25(24-11)16-22-14(17(3,4)26)9-15(23-16)21-13-6-5-7-18(19,20)10-13;1-9-6-10(2)23(22-9)15-20-12(14(24)25)7-13(21-15)19-11-4-3-5-16(17,18)8-11/h8-9,13H,4-7,10H2,1-3H3,(H,21,22,23);8-9,13,26H,5-7,10H2,1-4H3,(H,21,22,23);6-7,11H,3-5,8H2,1-2H3,(H,24,25)(H,19,20,21)
• InChIKey: GJQDJSUSGOKRFC-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 250.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.20
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylic acid;2-[6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]propan-2-ol;ethyl 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylate?

The IUPAC name of 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylic acid;2-[6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]propan-2-ol;ethyl 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylate (CID 158276194) is 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylic acid;2-[6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]propan-2-ol;ethyl 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylate.

What is the SMILES notation for 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylic acid;2-[6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]propan-2-ol;ethyl 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylate?

The canonical SMILES for 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylic acid;2-[6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]propan-2-ol;ethyl 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylate is CCOC(=O)c1cc(NC2CCCC(F)(F)C2)nc(-n2nc(C)cc2C)n1.Cc1cc(C)n(-c2nc(NC3CCCC(F)(F)C3)cc(C(=O)O)n2)n1.Cc1cc(C)n(-c2nc(NC3CCCC(F)(F)C3)cc(C(C)(C)O)n2)n1.

What is the InChIKey of 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylic acid;2-[6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]propan-2-ol;ethyl 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylate?

The InChIKey is GJQDJSUSGOKRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O2.C18H25F2N5O.C16H19F2N5O2/c1-4-27-16(26)14-9-15(21-13-6-5-7-18(19,20)10-13)23-17(22-14)25-12(3)8-11(2)24-25;1-11-8-12(2)25(24-11)16-22-14(17(3,4)26)9-15(23-16)21-13-6-5-7-18(19,20)10-13;1-9-6-10(2)23(22-9)15-20-12(14(24)25)7-13(21-15)19-11-4-3-5-16(17,18)8-11/h8-9,13H,4-7,10H2,1-3H3,(H,21,22,23);8-9,13,26H,5-7,10H2,1-4H3,(H,21,22,23);6-7,11H,3-5,8H2,1-2H3,(H,24,25)(H,19,20,21).

What are the key properties of 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylic acid;2-[6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]propan-2-ol;ethyl 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylate?

6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylic acid;2-[6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]propan-2-ol;ethyl 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylate has a molecular weight of 1096.20 g/mol, XLogP of 9.91, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylic acid;2-[6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]propan-2-ol;ethyl 6-[(3,3-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 158276194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).