3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile

C22H25N7O2 — CID 23491346

IUPAC3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ncnc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H25N7O2/c23-10-4-12-27(13-5-11-24)21-20(29(30)31)22(26-17-25-21)28-14-8-19(9-15-28)16-18-6-2-1-3-7-18/h1-3,6-7,17,19H,4-5,8-9,12-16H2
InChIKeyQFYKQEKKQLVANQ-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.48
Rot. Bonds9

About 3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile

3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (PubChem CID 23491346) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
PubChem CID23491346
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ncnc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H25N7O2/c23-10-4-12-27(13-5-11-24)21-20(29(30)31)22(26-17-25-21)28-14-8-19(9-15-28)16-18-6-2-1-3-7-18/h1-3,6-7,17,19H,4-5,8-9,12-16H2
InChIKeyQFYKQEKKQLVANQ-UHFFFAOYSA-N
XLogP3.48
TPSA122.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 3725451
N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488279
N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488078
1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine
CID 23491364
6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487881
6-(4-benzylpiperidin-1-yl)-N-(2-bromophenyl)-5-nitropyrimidin-4-amine
CID 23491395
6-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)-5-nitro-N-propylpyrimidin-4-amine
CID 3747252
3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23493458
6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482837
6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 23491413
6-(4-benzylpiperidin-1-yl)-N-(2,4-difluorophenyl)-5-nitropyrimidin-4-amine
CID 23491479
6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23491398

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (CID 23491346) is 3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is N#CCCN(CCC#N)c1ncnc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is QFYKQEKKQLVANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c23-10-4-12-27(13-5-11-24)21-20(29(30)31)22(26-17-25-21)28-14-8-19(9-15-28)16-18-6-2-1-3-7-18/h1-3,6-7,17,19H,4-5,8-9,12-16H2.
What are the key properties of 3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 419.49 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 23491346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).