3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile

C21H19N7O — CID 109353175

IUPAC3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ncn2)c1
InChIInChI=1S/C21H19N7O/c22-14-16-4-3-5-17(12-16)26-19-13-18(24-15-25-19)21(29)28-10-8-27(9-11-28)20-6-1-2-7-23-20/h1-7,12-13,15H,8-11H2,(H,24,25,26)
InChIKeyNWDSXSDUBSMYJY-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.45
Rot. Bonds4

About 3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile

3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 109353175) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID109353175
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ncn2)c1
InChIInChI=1S/C21H19N7O/c22-14-16-4-3-5-17(12-16)26-19-13-18(24-15-25-19)21(29)28-10-8-27(9-11-28)20-6-1-2-7-23-20/h1-7,12-13,15H,8-11H2,(H,24,25,26)
InChIKeyNWDSXSDUBSMYJY-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

3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109216243
3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109345240
[6-(3-methoxyanilino)pyrimidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109353170
2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109353174
3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122349108
3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109215208
3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112864690
N-(3-cyanophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
CID 109174626
2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109373230
(6-anilinopyridazin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109124157
3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112862218
3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 112863108

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile (CID 109353175) is 3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile is N#Cc1cccc(Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ncn2)c1.
What is the InChIKey of 3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is NWDSXSDUBSMYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c22-14-16-4-3-5-17(12-16)26-19-13-18(24-15-25-19)21(29)28-10-8-27(9-11-28)20-6-1-2-7-23-20/h1-7,12-13,15H,8-11H2,(H,24,25,26).
What are the key properties of 3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]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-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 109353175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).