1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methylpyrimidin-4-amine

C56H71F6N15O3 — CID 158506807

About 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methylpyrimidin-4-amine

1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methylpyrimidin-4-amine (PubChem CID 158506807) has the molecular formula C56H71F6N15O3 and a molecular weight of 1116.27 g/mol. Its IUPAC name is 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methylpyrimidin-4-amine
• PubChem CID: 158506807
• Molecular Formula: C56H71F6N15O3
• Molecular Weight: 1116.27 g/mol
• Exact Mass: 1115.58
• IUPAC Name: 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methylpyrimidin-4-amine
• SMILES: CC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1.CC(O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1.COC(C)c1cc(N(C)C2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1
• InChI: InChI=1S/C20H27F2N5O.C18H23F2N5O.C18H21F2N5O/c1-13(28-3)17-12-18(26(2)15-6-9-20(21,22)10-7-15)24-19(23-17)27-11-8-16(25-27)14-4-5-14;2*1-11(26)15-10-16(21-13-4-7-18(19,20)8-5-13)23-17(22-15)25-9-6-14(24-25)12-2-3-12/h8,11-15H,4-7,9-10H2,1-3H3;6,9-13,26H,2-5,7-8H2,1H3,(H,21,22,23);6,9-10,12-13H,2-5,7-8H2,1H3,(H,21,22,23)
• InChIKey: HKODXZPZMPHBMC-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 204.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.27
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methylpyrimidin-4-amine?

The IUPAC name of 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methylpyrimidin-4-amine (CID 158506807) is 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methylpyrimidin-4-amine.

What is the SMILES notation for 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methylpyrimidin-4-amine?

The canonical SMILES for 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methylpyrimidin-4-amine is CC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1.CC(O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1.COC(C)c1cc(N(C)C2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1.

What is the InChIKey of 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methylpyrimidin-4-amine?

The InChIKey is HKODXZPZMPHBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O.C18H23F2N5O.C18H21F2N5O/c1-13(28-3)17-12-18(26(2)15-6-9-20(21,22)10-7-15)24-19(23-17)27-11-8-16(25-27)14-4-5-14;2*1-11(26)15-10-16(21-13-4-7-18(19,20)8-5-13)23-17(22-15)25-9-6-14(24-25)12-2-3-12/h8,11-15H,4-7,9-10H2,1-3H3;6,9-13,26H,2-5,7-8H2,1H3,(H,21,22,23);6,9-10,12-13H,2-5,7-8H2,1H3,(H,21,22,23).

What are the key properties of 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methylpyrimidin-4-amine?

1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methylpyrimidin-4-amine has a molecular weight of 1116.27 g/mol, XLogP of 11.58, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 158506807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).