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

C55H70BrF6N15O2 — CID 159520741

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

6-(1-bromoethyl)-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)pyrimidin-4-amine (PubChem CID 159520741) has the molecular formula C55H70BrF6N15O2 and a molecular weight of 1167.16 g/mol. Its IUPAC name is 6-(1-bromoethyl)-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1-bromoethyl)-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)pyrimidin-4-amine
• PubChem CID: 159520741
• Molecular Formula: C55H70BrF6N15O2
• Molecular Weight: 1167.16 g/mol
• Exact Mass: 1165.49
• IUPAC Name: 6-(1-bromoethyl)-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)pyrimidin-4-amine
• SMILES: CC(Br)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(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1
• InChI: InChI=1S/C19H25F2N5O.C18H22BrF2N5.C18H23F2N5O/c1-12(27-2)16-11-17(22-14-5-8-19(20,21)9-6-14)24-18(23-16)26-10-7-15(25-26)13-3-4-13;1-11(19)15-10-16(22-13-4-7-18(20,21)8-5-13)24-17(23-15)26-9-6-14(25-26)12-2-3-12;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/h7,10-14H,3-6,8-9H2,1-2H3,(H,22,23,24);6,9-13H,2-5,7-8H2,1H3,(H,22,23,24);6,9-13,26H,2-5,7-8H2,1H3,(H,21,22,23)
• InChIKey: MBTMBUZOXQNZDJ-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 196.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.16
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(1-bromoethyl)-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)pyrimidin-4-amine (CID 159520741) is 6-(1-bromoethyl)-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)pyrimidin-4-amine.

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

The canonical SMILES for 6-(1-bromoethyl)-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)pyrimidin-4-amine is CC(Br)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(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1.

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

The InChIKey is MBTMBUZOXQNZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O.C18H22BrF2N5.C18H23F2N5O/c1-12(27-2)16-11-17(22-14-5-8-19(20,21)9-6-14)24-18(23-16)26-10-7-15(25-26)13-3-4-13;1-11(19)15-10-16(22-13-4-7-18(20,21)8-5-13)24-17(23-15)26-9-6-14(25-26)12-2-3-12;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/h7,10-14H,3-6,8-9H2,1-2H3,(H,22,23,24);6,9-13H,2-5,7-8H2,1H3,(H,22,23,24);6,9-13,26H,2-5,7-8H2,1H3,(H,21,22,23).

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

6-(1-bromoethyl)-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)pyrimidin-4-amine has a molecular weight of 1167.16 g/mol, XLogP of 12.81, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-bromoethyl)-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanol;2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1-methoxyethyl)pyrimidin-4-amine is sourced from PubChem (CID 159520741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).