(E)-3-[3-[5-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-methylphenoxy]-5-methylphenyl]prop-2-enenitrile

C23H21N5O — CID 155566496

IUPAC(E)-3-[3-[5-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-methylphenoxy]-5-methylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(Oc2cc(Nc3ncnc(C4CC4)n3)ccc2C)c1
InChIInChI=1S/C23H21N5O/c1-15-10-17(4-3-9-24)12-20(11-15)29-21-13-19(8-5-16(21)2)27-23-26-14-25-22(28-23)18-6-7-18/h3-5,8,10-14,18H,6-7H2,1-2H3,(H,25,26,27,28)/b4-3+
InChIKeyPIYNZBXFFAFNQC-ONEGZZNKSA-N
MW383.46 g/mol
LogP5.44
Rot. Bonds6

About (E)-3-[3-[5-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-methylphenoxy]-5-methylphenyl]prop-2-enenitrile

(E)-3-[3-[5-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-methylphenoxy]-5-methylphenyl]prop-2-enenitrile (PubChem CID 155566496) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is (E)-3-[3-[5-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-methylphenoxy]-5-methylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-[5-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-methylphenoxy]-5-methylphenyl]prop-2-enenitrile
PubChem CID155566496
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name(E)-3-[3-[5-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-methylphenoxy]-5-methylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(Oc2cc(Nc3ncnc(C4CC4)n3)ccc2C)c1
InChIInChI=1S/C23H21N5O/c1-15-10-17(4-3-9-24)12-20(11-15)29-21-13-19(8-5-16(21)2)27-23-26-14-25-22(28-23)18-6-7-18/h3-5,8,10-14,18H,6-7H2,1-2H3,(H,25,26,27,28)/b4-3+
InChIKeyPIYNZBXFFAFNQC-ONEGZZNKSA-N
XLogP5.44
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.46
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-3-[3-[5-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-methylphenoxy]-5-methylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3-[5-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-methylphenoxy]-5-methylphenyl]prop-2-enenitrile (CID 155566496) is (E)-3-[3-[5-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-methylphenoxy]-5-methylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-[5-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-methylphenoxy]-5-methylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-[5-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-methylphenoxy]-5-methylphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(Oc2cc(Nc3ncnc(C4CC4)n3)ccc2C)c1.
What is the InChIKey of (E)-3-[3-[5-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-methylphenoxy]-5-methylphenyl]prop-2-enenitrile?
The InChIKey is PIYNZBXFFAFNQC-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H21N5O/c1-15-10-17(4-3-9-24)12-20(11-15)29-21-13-19(8-5-16(21)2)27-23-26-14-25-22(28-23)18-6-7-18/h3-5,8,10-14,18H,6-7H2,1-2H3,(H,25,26,27,28)/b4-3+.
What are the key properties of (E)-3-[3-[5-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-methylphenoxy]-5-methylphenyl]prop-2-enenitrile?
(E)-3-[3-[5-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-methylphenoxy]-5-methylphenyl]prop-2-enenitrile has a molecular weight of 383.46 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[5-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-methylphenoxy]-5-methylphenyl]prop-2-enenitrile is sourced from PubChem (CID 155566496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).