3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile

C21H19N7O — CID 122349108

IUPAC3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(c3cc(Nc4ccccn4)ncn3)CC2)c1
InChIInChI=1S/C21H19N7O/c22-14-16-4-3-5-17(12-16)21(29)28-10-8-27(9-11-28)20-13-19(24-15-25-20)26-18-6-1-2-7-23-18/h1-7,12-13,15H,8-11H2,(H,23,24,25,26)
InChIKeyJFGNRVQIEPPBEM-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.45
Rot. Bonds4

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

3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile (PubChem CID 122349108) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
PubChem CID122349108
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(c3cc(Nc4ccccn4)ncn3)CC2)c1
InChIInChI=1S/C21H19N7O/c22-14-16-4-3-5-17(12-16)21(29)28-10-8-27(9-11-28)20-13-19(24-15-25-20)26-18-6-1-2-7-23-18/h1-7,12-13,15H,8-11H2,(H,23,24,25,26)
InChIKeyJFGNRVQIEPPBEM-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-methylphenyl)-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348910
3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
CID 122342900
(4-iodophenyl)-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122349291
(5-bromo-3-pyridinyl)-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122349064
(2-fluorophenyl)-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348922
4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122349528
3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109353175
3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122344795
(3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122349334
2,3-dihydro-1,4-benzodioxin-5-yl-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122349143
2-ethyl-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 122348904
2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397171

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile (CID 122349108) is 3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCN(c3cc(Nc4ccccn4)ncn3)CC2)c1.
What is the InChIKey of 3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is JFGNRVQIEPPBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c22-14-16-4-3-5-17(12-16)21(29)28-10-8-27(9-11-28)20-13-19(24-15-25-20)26-18-6-1-2-7-23-18/h1-7,12-13,15H,8-11H2,(H,23,24,25,26).
What are the key properties of 3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile?
3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]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-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 122349108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).