3-[[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzonitrile

C21H19N7O — CID 109238710

IUPAC3-[[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cncc(C(=O)N3CCN(c4ncccn4)CC3)c2)c1
InChIInChI=1S/C21H19N7O/c22-13-16-3-1-4-18(11-16)26-19-12-17(14-23-15-19)20(29)27-7-9-28(10-8-27)21-24-5-2-6-25-21/h1-6,11-12,14-15,26H,7-10H2
InChIKeyZDVBITRDIWMXEB-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.45
Rot. Bonds4

About 3-[[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzonitrile

3-[[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzonitrile (PubChem CID 109238710) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 3-[[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzonitrile
PubChem CID109238710
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name3-[[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cncc(C(=O)N3CCN(c4ncccn4)CC3)c2)c1
InChIInChI=1S/C21H19N7O/c22-13-16-3-1-4-18(11-16)26-19-12-17(14-23-15-19)20(29)27-7-9-28(10-8-27)21-24-5-2-6-25-21/h1-6,11-12,14-15,26H,7-10H2
InChIKeyZDVBITRDIWMXEB-UHFFFAOYSA-N
XLogP2.45
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(3,4-difluoroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109238713
[5-(4-chloroanilino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109238703
[5-[(5-methyl-1,2-oxazol-3-yl)amino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109238714
4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109216328
4-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile
CID 109241313
N-(3-cyanophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
CID 109174704
3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109216243
[5-(butan-2-ylamino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109225372
[5-(1-phenylethylamino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109232912
3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109215208
5-(3-cyanoanilino)-N-propan-2-ylpyridine-3-carboxamide
CID 109223348
[5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225656

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzonitrile?
The IUPAC name of 3-[[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzonitrile (CID 109238710) is 3-[[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzonitrile?
The canonical SMILES for 3-[[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzonitrile is N#Cc1cccc(Nc2cncc(C(=O)N3CCN(c4ncccn4)CC3)c2)c1.
What is the InChIKey of 3-[[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzonitrile?
The InChIKey is ZDVBITRDIWMXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c22-13-16-3-1-4-18(11-16)26-19-12-17(14-23-15-19)20(29)27-7-9-28(10-8-27)21-24-5-2-6-25-21/h1-6,11-12,14-15,26H,7-10H2.
What are the key properties of 3-[[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzonitrile?
3-[[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzonitrile has a molecular weight of 385.43 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 109238710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).