2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C28H30ClF3N8O2 — CID 53476092

About 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 53476092) has the molecular formula C28H30ClF3N8O2 and a molecular weight of 603.05 g/mol. Its IUPAC name is 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 53476092
• Molecular Formula: C28H30ClF3N8O2
• Molecular Weight: 603.05 g/mol
• Exact Mass: 602.21
• IUPAC Name: 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(-n2nc(C)cc2Nc2ccnc(Nc3ccc(N4CCN(C)CC4)c(Cl)c3)n2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29ClN8.C2HF3O2/c1-18-4-7-21(8-5-18)35-25(16-19(2)32-35)30-24-10-11-28-26(31-24)29-20-6-9-23(22(27)17-20)34-14-12-33(3)13-15-34;3-2(4,5)1(6)7/h4-11,16-17H,12-15H2,1-3H3,(H2,28,29,30,31);(H,6,7)
• InChIKey: AHWYOZOURAVZNO-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 111.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.05
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 53476092) is 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is Cc1ccc(-n2nc(C)cc2Nc2ccnc(Nc3ccc(N4CCN(C)CC4)c(Cl)c3)n2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is AHWYOZOURAVZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8.C2HF3O2/c1-18-4-7-21(8-5-18)35-25(16-19(2)32-35)30-24-10-11-28-26(31-24)29-20-6-9-23(22(27)17-20)34-14-12-33(3)13-15-34;3-2(4,5)1(6)7/h4-11,16-17H,12-15H2,1-3H3,(H2,28,29,30,31);(H,6,7).

What are the key properties of 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 603.05 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53476092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).