2-[[6-(1-benzoylpiperidin-3-yl)-2-methylpyrimidin-4-yl]amino]pyridine-4-carbonitrile

C23H22N6O — CID 118725468

IUPAC2-[[6-(1-benzoylpiperidin-3-yl)-2-methylpyrimidin-4-yl]amino]pyridine-4-carbonitrile
SMILESCc1nc(Nc2cc(C#N)ccn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C23H22N6O/c1-16-26-20(13-22(27-16)28-21-12-17(14-24)9-10-25-21)19-8-5-11-29(15-19)23(30)18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,19H,5,8,11,15H2,1H3,(H,25,26,27,28)
InChIKeyBLBAMJMJBNCHSZ-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.82
Rot. Bonds4

About 2-[[6-(1-benzoylpiperidin-3-yl)-2-methylpyrimidin-4-yl]amino]pyridine-4-carbonitrile

2-[[6-(1-benzoylpiperidin-3-yl)-2-methylpyrimidin-4-yl]amino]pyridine-4-carbonitrile (PubChem CID 118725468) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[[6-(1-benzoylpiperidin-3-yl)-2-methylpyrimidin-4-yl]amino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[6-(1-benzoylpiperidin-3-yl)-2-methylpyrimidin-4-yl]amino]pyridine-4-carbonitrile
PubChem CID118725468
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name2-[[6-(1-benzoylpiperidin-3-yl)-2-methylpyrimidin-4-yl]amino]pyridine-4-carbonitrile
SMILESCc1nc(Nc2cc(C#N)ccn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C23H22N6O/c1-16-26-20(13-22(27-16)28-21-12-17(14-24)9-10-25-21)19-8-5-11-29(15-19)23(30)18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,19H,5,8,11,15H2,1H3,(H,25,26,27,28)
InChIKeyBLBAMJMJBNCHSZ-UHFFFAOYSA-N
XLogP3.82
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1-benzoylpiperidin-3-yl)-2-methylpyrimidin-4-yl]amino]pyridine-4-carbonitrile?
The IUPAC name of 2-[[6-(1-benzoylpiperidin-3-yl)-2-methylpyrimidin-4-yl]amino]pyridine-4-carbonitrile (CID 118725468) is 2-[[6-(1-benzoylpiperidin-3-yl)-2-methylpyrimidin-4-yl]amino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[6-(1-benzoylpiperidin-3-yl)-2-methylpyrimidin-4-yl]amino]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[6-(1-benzoylpiperidin-3-yl)-2-methylpyrimidin-4-yl]amino]pyridine-4-carbonitrile is Cc1nc(Nc2cc(C#N)ccn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1.
What is the InChIKey of 2-[[6-(1-benzoylpiperidin-3-yl)-2-methylpyrimidin-4-yl]amino]pyridine-4-carbonitrile?
The InChIKey is BLBAMJMJBNCHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-16-26-20(13-22(27-16)28-21-12-17(14-24)9-10-25-21)19-8-5-11-29(15-19)23(30)18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,19H,5,8,11,15H2,1H3,(H,25,26,27,28).
What are the key properties of 2-[[6-(1-benzoylpiperidin-3-yl)-2-methylpyrimidin-4-yl]amino]pyridine-4-carbonitrile?
2-[[6-(1-benzoylpiperidin-3-yl)-2-methylpyrimidin-4-yl]amino]pyridine-4-carbonitrile has a molecular weight of 398.47 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1-benzoylpiperidin-3-yl)-2-methylpyrimidin-4-yl]amino]pyridine-4-carbonitrile is sourced from PubChem (CID 118725468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).