[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate

C25H26F3N7O3 — CID 152645998

About [4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate

[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate (PubChem CID 152645998) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is [4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate
• PubChem CID: 152645998
• Molecular Formula: C25H26F3N7O3
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.20
• IUPAC Name: [4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate
• SMILES: CN1CCN(Cc2ccc(NC(=O)Nc3ccc(OC(=O)c4cc(N)ncn4)cc3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C25H26F3N7O3/c1-34-8-10-35(11-9-34)14-16-2-3-18(12-20(16)25(26,27)28)33-24(37)32-17-4-6-19(7-5-17)38-23(36)21-13-22(29)31-15-30-21/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,30,31)(H2,32,33,37)
• InChIKey: ZGNYLSKOIJPNMK-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 125.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate?

The IUPAC name of [4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate (CID 152645998) is [4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate.

What is the SMILES notation for [4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate?

The canonical SMILES for [4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(OC(=O)c4cc(N)ncn4)cc3)cc2C(F)(F)F)CC1.

What is the InChIKey of [4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate?

The InChIKey is ZGNYLSKOIJPNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O3/c1-34-8-10-35(11-9-34)14-16-2-3-18(12-20(16)25(26,27)28)33-24(37)32-17-4-6-19(7-5-17)38-23(36)21-13-22(29)31-15-30-21/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,30,31)(H2,32,33,37).

What are the key properties of [4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate?

[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate has a molecular weight of 529.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate is sourced from PubChem (CID 152645998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).