6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-amine;1-methylpiperazine

C42H63BrF4N14 — CID 159247636

About 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-amine;1-methylpiperazine

6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-amine;1-methylpiperazine (PubChem CID 159247636) has the molecular formula C42H63BrF4N14 and a molecular weight of 919.96 g/mol. Its IUPAC name is 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-amine;1-methylpiperazine.

Molecular Properties

• Compound Name: 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-amine;1-methylpiperazine
• PubChem CID: 159247636
• Molecular Formula: C42H63BrF4N14
• Molecular Weight: 919.96 g/mol
• Exact Mass: 918.45
• IUPAC Name: 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-amine;1-methylpiperazine
• SMILES: CN1CCNCC1.Cc1cc(C)n(-c2nc(CBr)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)n(-c2nc(CN3CCN(C)CC3)cc(NC3CCC(F)(F)CC3)n2)n1
• InChI: InChI=1S/C21H31F2N7.C16H20BrF2N5.C5H12N2/c1-15-12-16(2)30(27-15)20-25-18(14-29-10-8-28(3)9-11-29)13-19(26-20)24-17-4-6-21(22,23)7-5-17;1-10-7-11(2)24(23-10)15-21-13(9-17)8-14(22-15)20-12-3-5-16(18,19)6-4-12;1-7-4-2-6-3-5-7/h12-13,17H,4-11,14H2,1-3H3,(H,24,25,26);7-8,12H,3-6,9H2,1-2H3,(H,20,21,22);6H,2-5H2,1H3
• InChIKey: KUWNXFAJYYJVEX-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 133.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.96
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-amine;1-methylpiperazine?

The IUPAC name of 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-amine;1-methylpiperazine (CID 159247636) is 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-amine;1-methylpiperazine.

What is the SMILES notation for 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-amine;1-methylpiperazine?

The canonical SMILES for 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-amine;1-methylpiperazine is CN1CCNCC1.Cc1cc(C)n(-c2nc(CBr)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1cc(C)n(-c2nc(CN3CCN(C)CC3)cc(NC3CCC(F)(F)CC3)n2)n1.

What is the InChIKey of 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-amine;1-methylpiperazine?

The InChIKey is KUWNXFAJYYJVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N7.C16H20BrF2N5.C5H12N2/c1-15-12-16(2)30(27-15)20-25-18(14-29-10-8-28(3)9-11-29)13-19(26-20)24-17-4-6-21(22,23)7-5-17;1-10-7-11(2)24(23-10)15-21-13(9-17)8-14(22-15)20-12-3-5-16(18,19)6-4-12;1-7-4-2-6-3-5-7/h12-13,17H,4-11,14H2,1-3H3,(H,24,25,26);7-8,12H,3-6,9H2,1-2H3,(H,20,21,22);6H,2-5H2,1H3.

What are the key properties of 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-amine;1-methylpiperazine?

6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-amine;1-methylpiperazine has a molecular weight of 919.96 g/mol, XLogP of 6.70, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-amine;1-methylpiperazine is sourced from PubChem (CID 159247636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).