6-[[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-2,4-dimethylpyridine-3-carbonitrile

C18H25N7 — CID 91769064

IUPAC6-[[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-2,4-dimethylpyridine-3-carbonitrile
SMILESCc1cc(NC2CC(c3nnc(CN(C)C)n3C)C2)nc(C)c1C#N
InChIInChI=1S/C18H25N7/c1-11-6-16(20-12(2)15(11)9-19)21-14-7-13(8-14)18-23-22-17(25(18)5)10-24(3)4/h6,13-14H,7-8,10H2,1-5H3,(H,20,21)
InChIKeyCKCLDAYBLOFHJF-UHFFFAOYSA-N
MW339.45 g/mol
LogP2.12
Rot. Bonds5

About 6-[[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-2,4-dimethylpyridine-3-carbonitrile

6-[[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-2,4-dimethylpyridine-3-carbonitrile (PubChem CID 91769064) has the molecular formula C18H25N7 and a molecular weight of 339.45 g/mol. Its IUPAC name is 6-[[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-2,4-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-2,4-dimethylpyridine-3-carbonitrile
PubChem CID91769064
Molecular FormulaC18H25N7
Molecular Weight339.45 g/mol
Exact Mass339.22
IUPAC Name6-[[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-2,4-dimethylpyridine-3-carbonitrile
SMILESCc1cc(NC2CC(c3nnc(CN(C)C)n3C)C2)nc(C)c1C#N
InChIInChI=1S/C18H25N7/c1-11-6-16(20-12(2)15(11)9-19)21-14-7-13(8-14)18-23-22-17(25(18)5)10-24(3)4/h6,13-14H,7-8,10H2,1-5H3,(H,20,21)
InChIKeyCKCLDAYBLOFHJF-UHFFFAOYSA-N
XLogP2.12
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-2,4-dimethylpyridine-3-carbonitrile?
The IUPAC name of 6-[[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-2,4-dimethylpyridine-3-carbonitrile (CID 91769064) is 6-[[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-2,4-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-2,4-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 6-[[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-2,4-dimethylpyridine-3-carbonitrile is Cc1cc(NC2CC(c3nnc(CN(C)C)n3C)C2)nc(C)c1C#N.
What is the InChIKey of 6-[[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-2,4-dimethylpyridine-3-carbonitrile?
The InChIKey is CKCLDAYBLOFHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7/c1-11-6-16(20-12(2)15(11)9-19)21-14-7-13(8-14)18-23-22-17(25(18)5)10-24(3)4/h6,13-14H,7-8,10H2,1-5H3,(H,20,21).
What are the key properties of 6-[[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-2,4-dimethylpyridine-3-carbonitrile?
6-[[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-2,4-dimethylpyridine-3-carbonitrile has a molecular weight of 339.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]amino]-2,4-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 91769064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).