4-methyl-3-[(2-methyl-6-pyrimidin-5-yl-1,3a-dihydropyrazolo[3,4-d]pyrimidin-2-ium-4-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C25H20F3N8O+ — CID 164800823

About 4-methyl-3-[(2-methyl-6-pyrimidin-5-yl-1,3a-dihydropyrazolo[3,4-d]pyrimidin-2-ium-4-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[(2-methyl-6-pyrimidin-5-yl-1,3a-dihydropyrazolo[3,4-d]pyrimidin-2-ium-4-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 164800823) has the molecular formula C25H20F3N8O+ and a molecular weight of 505.48 g/mol. Its IUPAC name is 4-methyl-3-[(2-methyl-6-pyrimidin-5-yl-1,3a-dihydropyrazolo[3,4-d]pyrimidin-2-ium-4-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[(2-methyl-6-pyrimidin-5-yl-1,3a-dihydropyrazolo[3,4-d]pyrimidin-2-ium-4-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 164800823
• Molecular Formula: C25H20F3N8O+
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.17
• IUPAC Name: 4-methyl-3-[(2-methyl-6-pyrimidin-5-yl-1,3a-dihydropyrazolo[3,4-d]pyrimidin-2-ium-4-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1/N=C1\N=C(c2cncnc2)N=C2N[N+](C)=CC21
• InChI: InChI=1S/C25H19F3N8O/c1-14-6-7-15(24(37)31-18-5-3-4-17(9-18)25(26,27)28)8-20(14)32-22-19-12-36(2)35-23(19)34-21(33-22)16-10-29-13-30-11-16/h3-13,19H,1-2H3,(H-,31,32,33,34,35,37)/p+1
• InChIKey: BAMNLIYKBZKYCQ-UHFFFAOYSA-O
• XLogP: 3.79
• TPSA: 107.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methyl-6-pyrimidin-5-yl-1,3a-dihydropyrazolo[3,4-d]pyrimidin-2-ium-4-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-methyl-3-[(2-methyl-6-pyrimidin-5-yl-1,3a-dihydropyrazolo[3,4-d]pyrimidin-2-ium-4-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 164800823) is 4-methyl-3-[(2-methyl-6-pyrimidin-5-yl-1,3a-dihydropyrazolo[3,4-d]pyrimidin-2-ium-4-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-methyl-3-[(2-methyl-6-pyrimidin-5-yl-1,3a-dihydropyrazolo[3,4-d]pyrimidin-2-ium-4-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-methyl-3-[(2-methyl-6-pyrimidin-5-yl-1,3a-dihydropyrazolo[3,4-d]pyrimidin-2-ium-4-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1/N=C1\N=C(c2cncnc2)N=C2N[N+](C)=CC21.

What is the InChIKey of 4-methyl-3-[(2-methyl-6-pyrimidin-5-yl-1,3a-dihydropyrazolo[3,4-d]pyrimidin-2-ium-4-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is BAMNLIYKBZKYCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H19F3N8O/c1-14-6-7-15(24(37)31-18-5-3-4-17(9-18)25(26,27)28)8-20(14)32-22-19-12-36(2)35-23(19)34-21(33-22)16-10-29-13-30-11-16/h3-13,19H,1-2H3,(H-,31,32,33,34,35,37)/p+1.

What are the key properties of 4-methyl-3-[(2-methyl-6-pyrimidin-5-yl-1,3a-dihydropyrazolo[3,4-d]pyrimidin-2-ium-4-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

4-methyl-3-[(2-methyl-6-pyrimidin-5-yl-1,3a-dihydropyrazolo[3,4-d]pyrimidin-2-ium-4-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 505.48 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[(2-methyl-6-pyrimidin-5-yl-1,3a-dihydropyrazolo[3,4-d]pyrimidin-2-ium-4-ylidene)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 164800823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).