2-tert-butyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyridine-3-carbonitrile

C19H24N6 — CID 59848762

IUPAC2-tert-butyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ncc(CN2CCN(c3ncccn3)CC2)cc1C#N
InChIInChI=1S/C19H24N6/c1-19(2,3)17-16(12-20)11-15(13-23-17)14-24-7-9-25(10-8-24)18-21-5-4-6-22-18/h4-6,11,13H,7-10,14H2,1-3H3
InChIKeyKCKFRFIHNWLPSW-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.36
Rot. Bonds3

About 2-tert-butyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyridine-3-carbonitrile

2-tert-butyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyridine-3-carbonitrile (PubChem CID 59848762) has the molecular formula C19H24N6 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyridine-3-carbonitrile
PubChem CID59848762
Molecular FormulaC19H24N6
Molecular Weight336.44 g/mol
Exact Mass336.21
IUPAC Name2-tert-butyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ncc(CN2CCN(c3ncccn3)CC2)cc1C#N
InChIInChI=1S/C19H24N6/c1-19(2,3)17-16(12-20)11-15(13-23-17)14-24-7-9-25(10-8-24)18-21-5-4-6-22-18/h4-6,11,13H,7-10,14H2,1-3H3
InChIKeyKCKFRFIHNWLPSW-UHFFFAOYSA-N
XLogP2.36
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 2837847
2,2-dimethyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanenitrile
CID 65257940
4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 17424186
4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyridin-2-one
CID 53191798
2-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propan-2-amine
CID 55070558
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
N-(3-chloro-4-cyanophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8541968
N-(5-chloro-2-cyanophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 4782283
bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride
CID 23618065
6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pyridine-3-carbonitrile
CID 56815524
2-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenesulfonamide
CID 69189905
N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 11702585

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyridine-3-carbonitrile?
The IUPAC name of 2-tert-butyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyridine-3-carbonitrile (CID 59848762) is 2-tert-butyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-tert-butyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-tert-butyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyridine-3-carbonitrile is CC(C)(C)c1ncc(CN2CCN(c3ncccn3)CC2)cc1C#N.
What is the InChIKey of 2-tert-butyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyridine-3-carbonitrile?
The InChIKey is KCKFRFIHNWLPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6/c1-19(2,3)17-16(12-20)11-15(13-23-17)14-24-7-9-25(10-8-24)18-21-5-4-6-22-18/h4-6,11,13H,7-10,14H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyridine-3-carbonitrile?
2-tert-butyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyridine-3-carbonitrile has a molecular weight of 336.44 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 59848762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).