4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanoethenyl]phenoxy]benzonitrile

C22H17N7O — CID 56600061

IUPAC4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanoethenyl]phenoxy]benzonitrile
SMILESN#C/C=C/c1cccc(Oc2cc(Nc3nc(N)nc(C4CC4)n3)ccc2C#N)c1
InChIInChI=1S/C22H17N7O/c23-10-2-4-14-3-1-5-18(11-14)30-19-12-17(9-8-16(19)13-24)26-22-28-20(15-6-7-15)27-21(25)29-22/h1-5,8-9,11-12,15H,6-7H2,(H3,25,26,27,28,29)/b4-2+
InChIKeyAMEGFBPUWXJNSC-DUXPYHPUSA-N
MW395.43 g/mol
LogP4.28
Rot. Bonds6

About 4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanoethenyl]phenoxy]benzonitrile

4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanoethenyl]phenoxy]benzonitrile (PubChem CID 56600061) has the molecular formula C22H17N7O and a molecular weight of 395.43 g/mol. Its IUPAC name is 4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanoethenyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanoethenyl]phenoxy]benzonitrile
PubChem CID56600061
Molecular FormulaC22H17N7O
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanoethenyl]phenoxy]benzonitrile
SMILESN#C/C=C/c1cccc(Oc2cc(Nc3nc(N)nc(C4CC4)n3)ccc2C#N)c1
InChIInChI=1S/C22H17N7O/c23-10-2-4-14-3-1-5-18(11-14)30-19-12-17(9-8-16(19)13-24)26-22-28-20(15-6-7-15)27-21(25)29-22/h1-5,8-9,11-12,15H,6-7H2,(H3,25,26,27,28,29)/b4-2+
InChIKeyAMEGFBPUWXJNSC-DUXPYHPUSA-N
XLogP4.28
TPSA133.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanoethenyl]phenoxy]benzonitrile?
The IUPAC name of 4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanoethenyl]phenoxy]benzonitrile (CID 56600061) is 4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanoethenyl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanoethenyl]phenoxy]benzonitrile?
The canonical SMILES for 4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanoethenyl]phenoxy]benzonitrile is N#C/C=C/c1cccc(Oc2cc(Nc3nc(N)nc(C4CC4)n3)ccc2C#N)c1.
What is the InChIKey of 4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanoethenyl]phenoxy]benzonitrile?
The InChIKey is AMEGFBPUWXJNSC-DUXPYHPUSA-N. The full InChI is InChI=1S/C22H17N7O/c23-10-2-4-14-3-1-5-18(11-14)30-19-12-17(9-8-16(19)13-24)26-22-28-20(15-6-7-15)27-21(25)29-22/h1-5,8-9,11-12,15H,6-7H2,(H3,25,26,27,28,29)/b4-2+.
What are the key properties of 4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanoethenyl]phenoxy]benzonitrile?
4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanoethenyl]phenoxy]benzonitrile has a molecular weight of 395.43 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanoethenyl]phenoxy]benzonitrile is sourced from PubChem (CID 56600061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).