2-(3-bromo-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;cyclopropylboronic acid;2-(3-cyclopropyl-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine

C36H48BBrF4N10O2 — CID 158165482

About 2-(3-bromo-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;cyclopropylboronic acid;2-(3-cyclopropyl-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine

2-(3-bromo-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;cyclopropylboronic acid;2-(3-cyclopropyl-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine (PubChem CID 158165482) has the molecular formula C36H48BBrF4N10O2 and a molecular weight of 819.56 g/mol. Its IUPAC name is 2-(3-bromo-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;cyclopropylboronic acid;2-(3-cyclopropyl-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(3-bromo-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;cyclopropylboronic acid;2-(3-cyclopropyl-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine
• PubChem CID: 158165482
• Molecular Formula: C36H48BBrF4N10O2
• Molecular Weight: 819.56 g/mol
• Exact Mass: 818.32
• IUPAC Name: 2-(3-bromo-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;cyclopropylboronic acid;2-(3-cyclopropyl-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine
• SMILES: Cc1cc(NC2CCC(F)(F)CC2)nc(-n2nc(Br)cc2C)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2nc(C3CC3)cc2C)n1.OB(O)C1CC1
• InChI: InChI=1S/C18H23F2N5.C15H18BrF2N5.C3H7BO2/c1-11-9-16(22-14-5-7-18(19,20)8-6-14)23-17(21-11)25-12(2)10-15(24-25)13-3-4-13;1-9-7-13(20-11-3-5-15(17,18)6-4-11)21-14(19-9)23-10(2)8-12(16)22-23;5-4(6)3-1-2-3/h9-10,13-14H,3-8H2,1-2H3,(H,21,22,23);7-8,11H,3-6H2,1-2H3,(H,19,20,21);3,5-6H,1-2H2
• InChIKey: FWUCPGJSLWNZJR-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 151.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.56
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;cyclopropylboronic acid;2-(3-cyclopropyl-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine?

The IUPAC name of 2-(3-bromo-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;cyclopropylboronic acid;2-(3-cyclopropyl-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine (CID 158165482) is 2-(3-bromo-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;cyclopropylboronic acid;2-(3-cyclopropyl-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine.

What is the SMILES notation for 2-(3-bromo-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;cyclopropylboronic acid;2-(3-cyclopropyl-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine?

The canonical SMILES for 2-(3-bromo-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;cyclopropylboronic acid;2-(3-cyclopropyl-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine is Cc1cc(NC2CCC(F)(F)CC2)nc(-n2nc(Br)cc2C)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2nc(C3CC3)cc2C)n1.OB(O)C1CC1.

What is the InChIKey of 2-(3-bromo-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;cyclopropylboronic acid;2-(3-cyclopropyl-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine?

The InChIKey is FWUCPGJSLWNZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5.C15H18BrF2N5.C3H7BO2/c1-11-9-16(22-14-5-7-18(19,20)8-6-14)23-17(21-11)25-12(2)10-15(24-25)13-3-4-13;1-9-7-13(20-11-3-5-15(17,18)6-4-11)21-14(19-9)23-10(2)8-12(16)22-23;5-4(6)3-1-2-3/h9-10,13-14H,3-8H2,1-2H3,(H,21,22,23);7-8,11H,3-6H2,1-2H3,(H,19,20,21);3,5-6H,1-2H2.

What are the key properties of 2-(3-bromo-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;cyclopropylboronic acid;2-(3-cyclopropyl-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine?

2-(3-bromo-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;cyclopropylboronic acid;2-(3-cyclopropyl-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine has a molecular weight of 819.56 g/mol, XLogP of 7.80, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;cyclopropylboronic acid;2-(3-cyclopropyl-5-methylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 158165482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).