N-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine

C26H34F3N7O — CID 46229786

About N-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine

N-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine (PubChem CID 46229786) has the molecular formula C26H34F3N7O and a molecular weight of 517.60 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
• PubChem CID: 46229786
• Molecular Formula: C26H34F3N7O
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.28
• IUPAC Name: N-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
• SMILES: COc1ccc(N2CCN(c3nccc(Nc4cc(C(C)(C)C)nn4CC(F)(F)F)n3)CC2(C)C)cc1
• InChI: InChI=1S/C26H34F3N7O/c1-24(2,3)20-15-22(36(33-20)17-26(27,28)29)31-21-11-12-30-23(32-21)34-13-14-35(25(4,5)16-34)18-7-9-19(37-6)10-8-18/h7-12,15H,13-14,16-17H2,1-6H3,(H,30,31,32)
• InChIKey: KRYUJWXMBZORSF-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?

The IUPAC name of N-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine (CID 46229786) is N-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for N-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?

The canonical SMILES for N-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine is COc1ccc(N2CCN(c3nccc(Nc4cc(C(C)(C)C)nn4CC(F)(F)F)n3)CC2(C)C)cc1.

What is the InChIKey of N-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?

The InChIKey is KRYUJWXMBZORSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O/c1-24(2,3)20-15-22(36(33-20)17-26(27,28)29)31-21-11-12-30-23(32-21)34-13-14-35(25(4,5)16-34)18-7-9-19(37-6)10-8-18/h7-12,15H,13-14,16-17H2,1-6H3,(H,30,31,32).

What are the key properties of N-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?

N-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine has a molecular weight of 517.60 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 46229786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).