2-[4-(4-methylpiperazin-1-yl)anilino]-4-[[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-3-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide

C25H28F3N9O2 — CID 166899064

About 2-[4-(4-methylpiperazin-1-yl)anilino]-4-[[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-3-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide

2-[4-(4-methylpiperazin-1-yl)anilino]-4-[[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-3-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 166899064) has the molecular formula C25H28F3N9O2 and a molecular weight of 543.55 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-4-[[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-3-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-methylpiperazin-1-yl)anilino]-4-[[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-3-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 166899064
• Molecular Formula: C25H28F3N9O2
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.23
• IUPAC Name: 2-[4-(4-methylpiperazin-1-yl)anilino]-4-[[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-3-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(=O)n(CC(F)(F)F)n1
• InChI: InChI=1S/C25H28F3N9O2/c1-3-10-29-23(39)19-15-30-24(31-17-4-6-18(7-5-17)36-13-11-35(2)12-14-36)33-22(19)32-20-8-9-21(38)37(34-20)16-25(26,27)28/h3-9,15H,1,10-14,16H2,2H3,(H,29,39)(H2,30,31,32,33,34)
• InChIKey: NBRIEDGNQIJASR-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 120.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-4-[[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-3-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-4-[[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-3-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 166899064) is 2-[4-(4-methylpiperazin-1-yl)anilino]-4-[[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-3-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)anilino]-4-[[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-3-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-4-[[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-3-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(=O)n(CC(F)(F)F)n1.

What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)anilino]-4-[[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-3-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is NBRIEDGNQIJASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N9O2/c1-3-10-29-23(39)19-15-30-24(31-17-4-6-18(7-5-17)36-13-11-35(2)12-14-36)33-22(19)32-20-8-9-21(38)37(34-20)16-25(26,27)28/h3-9,15H,1,10-14,16H2,2H3,(H,29,39)(H2,30,31,32,33,34).

What are the key properties of 2-[4-(4-methylpiperazin-1-yl)anilino]-4-[[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-3-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

2-[4-(4-methylpiperazin-1-yl)anilino]-4-[[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-3-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methylpiperazin-1-yl)anilino]-4-[[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-3-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 166899064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).