2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid

C15H20N4O2 — CID 62310075

IUPAC2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid
SMILESCc1cc(C)c(C#N)c(N2CCN(C(C)C(=O)O)CC2)n1
InChIInChI=1S/C15H20N4O2/c1-10-8-11(2)17-14(13(10)9-16)19-6-4-18(5-7-19)12(3)15(20)21/h8,12H,4-7H2,1-3H3,(H,20,21)
InChIKeyPMPTXYFGSHIRIU-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.17
Rot. Bonds3

About 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid

2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid (PubChem CID 62310075) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid
PubChem CID62310075
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid
SMILESCc1cc(C)c(C#N)c(N2CCN(C(C)C(=O)O)CC2)n1
InChIInChI=1S/C15H20N4O2/c1-10-8-11(2)17-14(13(10)9-16)19-6-4-18(5-7-19)12(3)15(20)21/h8,12H,4-7H2,1-3H3,(H,20,21)
InChIKeyPMPTXYFGSHIRIU-UHFFFAOYSA-N
XLogP1.17
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-2-phenylacetamide
CID 31256288
2-(azetidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 130547075
1-(3-cyano-4,6-dimethyl-2-pyridinyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 171992682
4,6-dimethyl-2-(4-propylpiperazin-1-yl)pyridine-3-carbonitrile
CID 60658707
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 30633436
2-(4-cyclopropylsulfonylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 154883013
4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
CID 60706426
(3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064101
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 5175428
N-tert-butyl-1-(3-cyano-4,6-dimethyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 155799749
4,6-dimethyl-2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyridine-3-carbonitrile
CID 56916954
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]propanoic acid
CID 82167536

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid (CID 62310075) is 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid is Cc1cc(C)c(C#N)c(N2CCN(C(C)C(=O)O)CC2)n1.
What is the InChIKey of 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid?
The InChIKey is PMPTXYFGSHIRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-10-8-11(2)17-14(13(10)9-16)19-6-4-18(5-7-19)12(3)15(20)21/h8,12H,4-7H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid?
2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62310075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).