2,4-diamino-6-[1-cyano-2-[4-[methyl(3-methylbutyl)amino]phenyl]ethenyl]pyridine-3,5-dicarbonitrile

C22H23N7 — CID 71948590

IUPAC2,4-diamino-6-[1-cyano-2-[4-[methyl(3-methylbutyl)amino]phenyl]ethenyl]pyridine-3,5-dicarbonitrile
SMILESCC(C)CCN(C)c1ccc(C=C(C#N)c2nc(N)c(C#N)c(N)c2C#N)cc1
InChIInChI=1S/C22H23N7/c1-14(2)8-9-29(3)17-6-4-15(5-7-17)10-16(11-23)21-18(12-24)20(26)19(13-25)22(27)28-21/h4-7,10,14H,8-9H2,1-3H3,(H4,26,27,28)
InChIKeyOCDJXVLXHJKBNZ-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.54
Rot. Bonds6

About 2,4-diamino-6-[1-cyano-2-[4-[methyl(3-methylbutyl)amino]phenyl]ethenyl]pyridine-3,5-dicarbonitrile

2,4-diamino-6-[1-cyano-2-[4-[methyl(3-methylbutyl)amino]phenyl]ethenyl]pyridine-3,5-dicarbonitrile (PubChem CID 71948590) has the molecular formula C22H23N7 and a molecular weight of 385.48 g/mol. Its IUPAC name is 2,4-diamino-6-[1-cyano-2-[4-[methyl(3-methylbutyl)amino]phenyl]ethenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[1-cyano-2-[4-[methyl(3-methylbutyl)amino]phenyl]ethenyl]pyridine-3,5-dicarbonitrile
PubChem CID71948590
Molecular FormulaC22H23N7
Molecular Weight385.48 g/mol
Exact Mass385.20
IUPAC Name2,4-diamino-6-[1-cyano-2-[4-[methyl(3-methylbutyl)amino]phenyl]ethenyl]pyridine-3,5-dicarbonitrile
SMILESCC(C)CCN(C)c1ccc(C=C(C#N)c2nc(N)c(C#N)c(N)c2C#N)cc1
InChIInChI=1S/C22H23N7/c1-14(2)8-9-29(3)17-6-4-15(5-7-17)10-16(11-23)21-18(12-24)20(26)19(13-25)22(27)28-21/h4-7,10,14H,8-9H2,1-3H3,(H4,26,27,28)
InChIKeyOCDJXVLXHJKBNZ-UHFFFAOYSA-N
XLogP3.54
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-cyano-2-[4-[methyl(3-methylbutyl)amino]phenyl]ethenyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2,4-diamino-6-[1-cyano-2-[4-[methyl(3-methylbutyl)amino]phenyl]ethenyl]pyridine-3,5-dicarbonitrile (CID 71948590) is 2,4-diamino-6-[1-cyano-2-[4-[methyl(3-methylbutyl)amino]phenyl]ethenyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2,4-diamino-6-[1-cyano-2-[4-[methyl(3-methylbutyl)amino]phenyl]ethenyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2,4-diamino-6-[1-cyano-2-[4-[methyl(3-methylbutyl)amino]phenyl]ethenyl]pyridine-3,5-dicarbonitrile is CC(C)CCN(C)c1ccc(C=C(C#N)c2nc(N)c(C#N)c(N)c2C#N)cc1.
What is the InChIKey of 2,4-diamino-6-[1-cyano-2-[4-[methyl(3-methylbutyl)amino]phenyl]ethenyl]pyridine-3,5-dicarbonitrile?
The InChIKey is OCDJXVLXHJKBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7/c1-14(2)8-9-29(3)17-6-4-15(5-7-17)10-16(11-23)21-18(12-24)20(26)19(13-25)22(27)28-21/h4-7,10,14H,8-9H2,1-3H3,(H4,26,27,28).
What are the key properties of 2,4-diamino-6-[1-cyano-2-[4-[methyl(3-methylbutyl)amino]phenyl]ethenyl]pyridine-3,5-dicarbonitrile?
2,4-diamino-6-[1-cyano-2-[4-[methyl(3-methylbutyl)amino]phenyl]ethenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 385.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[1-cyano-2-[4-[methyl(3-methylbutyl)amino]phenyl]ethenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 71948590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).