N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbohydrazide;2,2,2-trifluoroacetic acid

C30H32BrF3N8O3 — CID 68533691

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbohydrazide;2,2,2-trifluoroacetic acid

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbohydrazide;2,2,2-trifluoroacetic acid (PubChem CID 68533691) has the molecular formula C30H32BrF3N8O3 and a molecular weight of 689.54 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbohydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbohydrazide;2,2,2-trifluoroacetic acid
• PubChem CID: 68533691
• Molecular Formula: C30H32BrF3N8O3
• Molecular Weight: 689.54 g/mol
• Exact Mass: 688.17
• IUPAC Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbohydrazide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(Cc2ccc(-c3ccc(C(=O)NN(c4nc(C#N)ncc4Br)C4CCCC4)cn3)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H31BrN8O.C2HF3O2/c1-35-12-14-36(15-13-35)19-20-6-8-21(9-7-20)25-11-10-22(17-31-25)28(38)34-37(23-4-2-3-5-23)27-24(29)18-32-26(16-30)33-27;3-2(4,5)1(6)7/h6-11,17-18,23H,2-5,12-15,19H2,1H3,(H,34,38);(H,6,7)
• InChIKey: OTURAFJFXSYCNA-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 138.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.54
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbohydrazide;2,2,2-trifluoroacetic acid?

The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbohydrazide;2,2,2-trifluoroacetic acid (CID 68533691) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbohydrazide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbohydrazide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbohydrazide;2,2,2-trifluoroacetic acid is CN1CCN(Cc2ccc(-c3ccc(C(=O)NN(c4nc(C#N)ncc4Br)C4CCCC4)cn3)cc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbohydrazide;2,2,2-trifluoroacetic acid?

The InChIKey is OTURAFJFXSYCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN8O.C2HF3O2/c1-35-12-14-36(15-13-35)19-20-6-8-21(9-7-20)25-11-10-22(17-31-25)28(38)34-37(23-4-2-3-5-23)27-24(29)18-32-26(16-30)33-27;3-2(4,5)1(6)7/h6-11,17-18,23H,2-5,12-15,19H2,1H3,(H,34,38);(H,6,7).

What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbohydrazide;2,2,2-trifluoroacetic acid?

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbohydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 689.54 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbohydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68533691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).