N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide

C22H27ClN6O — CID 143419515

IUPACN'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide
SMILESCC(C)CN(NC(=O)c1ccc(CN2CCC(C)C2)cc1)c1nc(C#N)ncc1Cl
InChIInChI=1S/C22H27ClN6O/c1-15(2)12-29(21-19(23)11-25-20(10-24)26-21)27-22(30)18-6-4-17(5-7-18)14-28-9-8-16(3)13-28/h4-7,11,15-16H,8-9,12-14H2,1-3H3,(H,27,30)
InChIKeyOFNSCQHZRYKELJ-UHFFFAOYSA-N
MW426.95 g/mol
LogP3.65
Rot. Bonds7

About N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide

N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide (PubChem CID 143419515) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound NameN'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide
PubChem CID143419515
Molecular FormulaC22H27ClN6O
Molecular Weight426.95 g/mol
Exact Mass426.19
IUPAC NameN'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide
SMILESCC(C)CN(NC(=O)c1ccc(CN2CCC(C)C2)cc1)c1nc(C#N)ncc1Cl
InChIInChI=1S/C22H27ClN6O/c1-15(2)12-29(21-19(23)11-25-20(10-24)26-21)27-22(30)18-6-4-17(5-7-18)14-28-9-8-16(3)13-28/h4-7,11,15-16H,8-9,12-14H2,1-3H3,(H,27,30)
InChIKeyOFNSCQHZRYKELJ-UHFFFAOYSA-N
XLogP3.65
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(morpholin-4-ylmethyl)benzohydrazide
CID 70316326
N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide
CID 143419540
N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-N'-(2-methylpropyl)benzohydrazide
CID 143419529
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-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide
CID 70316671
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-hydroxypiperidin-1-yl)methyl]benzohydrazide
CID 24983596
N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide
CID 24983593
N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide
CID 143419543
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 24984065
4-[(3-methylpiperidin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 43885844
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 46914338
2-[[4-[[(5-chloro-2-cyanopyrimidin-4-yl)-cyclopentylamino]carbamoyl]phenyl]methyl-propan-2-ylamino]ethyl-(2,3,3-trimethylbutan-2-yl)carbamic acid
CID 68537689

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide?
The IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide (CID 143419515) is N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide?
The canonical SMILES for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide is CC(C)CN(NC(=O)c1ccc(CN2CCC(C)C2)cc1)c1nc(C#N)ncc1Cl.
What is the InChIKey of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide?
The InChIKey is OFNSCQHZRYKELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O/c1-15(2)12-29(21-19(23)11-25-20(10-24)26-21)27-22(30)18-6-4-17(5-7-18)14-28-9-8-16(3)13-28/h4-7,11,15-16H,8-9,12-14H2,1-3H3,(H,27,30).
What are the key properties of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide?
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide has a molecular weight of 426.95 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 143419515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).