3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile

C22H20N6O — CID 109216243

IUPAC3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2ccnc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1
InChIInChI=1S/C22H20N6O/c23-16-17-4-3-5-18(14-17)26-19-7-9-24-20(15-19)22(29)28-12-10-27(11-13-28)21-6-1-2-8-25-21/h1-9,14-15H,10-13H2,(H,24,26)
InChIKeyNCTUOOGRQYWFIV-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.05
Rot. Bonds4

About 3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile

3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile (PubChem CID 109216243) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
PubChem CID109216243
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2ccnc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1
InChIInChI=1S/C22H20N6O/c23-16-17-4-3-5-18(14-17)26-19-7-9-24-20(15-19)22(29)28-12-10-27(11-13-28)21-6-1-2-8-25-21/h1-9,14-15H,10-13H2,(H,24,26)
InChIKeyNCTUOOGRQYWFIV-UHFFFAOYSA-N
XLogP3.05
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109215208
3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109353175
3-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109208546
4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109216328
[4-(2-chloroanilino)-2-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109216233
[4-(propan-2-ylamino)-2-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109201553
N-(3-cyanophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
CID 109174626
4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile
CID 109216036
[4-(2-methoxyethylamino)-2-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109205899
(4-pyridin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 109203865
4-(3-cyanoanilino)-N-phenylpyridine-2-carboxamide
CID 109218825
[2-(3-chloroanilino)pyrimidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109310598

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile?
The IUPAC name of 3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile (CID 109216243) is 3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile?
The canonical SMILES for 3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile is N#Cc1cccc(Nc2ccnc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1.
What is the InChIKey of 3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile?
The InChIKey is NCTUOOGRQYWFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c23-16-17-4-3-5-18(14-17)26-19-7-9-24-20(15-19)22(29)28-12-10-27(11-13-28)21-6-1-2-8-25-21/h1-9,14-15H,10-13H2,(H,24,26).
What are the key properties of 3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile?
3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile has a molecular weight of 384.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 109216243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).