(E)-3-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile

C26H24N6 — CID 145111755

IUPAC(E)-3-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cnc(Nc2nc(N)c3cccc(-c4c(C)cc(/C=C/C#N)cc4C)c3n2)c(C)c1
InChIInChI=1S/C26H24N6/c1-15-11-18(4)25(29-14-15)32-26-30-23-20(8-5-9-21(23)24(28)31-26)22-16(2)12-19(7-6-10-27)13-17(22)3/h5-9,11-14H,1-4H3,(H3,28,29,30,31,32)/b7-6+
InChIKeyMRZYSVLYCBAZHO-VOTSOKGWSA-N
MW420.52 g/mol
LogP5.79
Rot. Bonds4

About (E)-3-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile

(E)-3-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 145111755) has the molecular formula C26H24N6 and a molecular weight of 420.52 g/mol. Its IUPAC name is (E)-3-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile
PubChem CID145111755
Molecular FormulaC26H24N6
Molecular Weight420.52 g/mol
Exact Mass420.21
IUPAC Name(E)-3-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cnc(Nc2nc(N)c3cccc(-c4c(C)cc(/C=C/C#N)cc4C)c3n2)c(C)c1
InChIInChI=1S/C26H24N6/c1-15-11-18(4)25(29-14-15)32-26-30-23-20(8-5-9-21(23)24(28)31-26)22-16(2)12-19(7-6-10-27)13-17(22)3/h5-9,11-14H,1-4H3,(H3,28,29,30,31,32)/b7-6+
InChIKeyMRZYSVLYCBAZHO-VOTSOKGWSA-N
XLogP5.79
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.79
H-Bond Donors ≤ 52
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-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile (CID 145111755) is (E)-3-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile is Cc1cnc(Nc2nc(N)c3cccc(-c4c(C)cc(/C=C/C#N)cc4C)c3n2)c(C)c1.
What is the InChIKey of (E)-3-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile?
The InChIKey is MRZYSVLYCBAZHO-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H24N6/c1-15-11-18(4)25(29-14-15)32-26-30-23-20(8-5-9-21(23)24(28)31-26)22-16(2)12-19(7-6-10-27)13-17(22)3/h5-9,11-14H,1-4H3,(H3,28,29,30,31,32)/b7-6+.
What are the key properties of (E)-3-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile?
(E)-3-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 420.52 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 145111755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).