N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(heptylamino)methyl]benzohydrazide;2,2,2-trifluoroacetic acid

C27H34ClF3N6O3 — CID 68839927

IUPACN'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(heptylamino)methyl]benzohydrazide;2,2,2-trifluoroacetic acid
SMILESCCCCCCCNCc1ccc(C(=O)NN(c2nc(C#N)ncc2Cl)C2CCCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33ClN6O.C2HF3O2/c1-2-3-4-5-8-15-28-17-19-11-13-20(14-12-19)25(33)31-32(21-9-6-7-10-21)24-22(26)18-29-23(16-27)30-24;3-2(4,5)1(6)7/h11-14,18,21,28H,2-10,15,17H2,1H3,(H,31,33);(H,6,7)
InChIKeyACYCJDBJARTFHZ-UHFFFAOYSA-N
MW583.06 g/mol
LogP5.79
Rot. Bonds12

About N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(heptylamino)methyl]benzohydrazide;2,2,2-trifluoroacetic acid

N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(heptylamino)methyl]benzohydrazide;2,2,2-trifluoroacetic acid (PubChem CID 68839927) has the molecular formula C27H34ClF3N6O3 and a molecular weight of 583.06 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(heptylamino)methyl]benzohydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(heptylamino)methyl]benzohydrazide;2,2,2-trifluoroacetic acid
PubChem CID68839927
Molecular FormulaC27H34ClF3N6O3
Molecular Weight583.06 g/mol
Exact Mass582.23
IUPAC NameN'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(heptylamino)methyl]benzohydrazide;2,2,2-trifluoroacetic acid
SMILESCCCCCCCNCc1ccc(C(=O)NN(c2nc(C#N)ncc2Cl)C2CCCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33ClN6O.C2HF3O2/c1-2-3-4-5-8-15-28-17-19-11-13-20(14-12-19)25(33)31-32(21-9-6-7-10-21)24-22(26)18-29-23(16-27)30-24;3-2(4,5)1(6)7/h11-14,18,21,28H,2-10,15,17H2,1H3,(H,31,33);(H,6,7)
InChIKeyACYCJDBJARTFHZ-UHFFFAOYSA-N
XLogP5.79
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.06
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 68536477
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[(3-hydroxy-3-phenylpropyl)-methylamino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 68535588
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-hydroxypiperidin-1-yl)methyl]benzohydrazide
CID 24983596
4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide
CID 71024229
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide
CID 59142658
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
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 69499908
N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 68595056
N'-(2-amino-5-chloropyrimidin-4-yl)-N'-cyclopentyl-4-[[di(propan-2-yl)amino]methyl]benzohydrazide
CID 70300629
N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene
CID 143664072
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide
CID 24985026
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide
CID 24985370

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(heptylamino)methyl]benzohydrazide;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(heptylamino)methyl]benzohydrazide;2,2,2-trifluoroacetic acid (CID 68839927) is N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(heptylamino)methyl]benzohydrazide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(heptylamino)methyl]benzohydrazide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(heptylamino)methyl]benzohydrazide;2,2,2-trifluoroacetic acid is CCCCCCCNCc1ccc(C(=O)NN(c2nc(C#N)ncc2Cl)C2CCCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(heptylamino)methyl]benzohydrazide;2,2,2-trifluoroacetic acid?
The InChIKey is ACYCJDBJARTFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O.C2HF3O2/c1-2-3-4-5-8-15-28-17-19-11-13-20(14-12-19)25(33)31-32(21-9-6-7-10-21)24-22(26)18-29-23(16-27)30-24;3-2(4,5)1(6)7/h11-14,18,21,28H,2-10,15,17H2,1H3,(H,31,33);(H,6,7).
What are the key properties of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(heptylamino)methyl]benzohydrazide;2,2,2-trifluoroacetic acid?
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(heptylamino)methyl]benzohydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 583.06 g/mol, XLogP of 5.79, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(heptylamino)methyl]benzohydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68839927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).