(E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium

C60H53N12+ — CID 147166195

IUPAC(E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium
SMILESCCCC([N+]#C/C=C/c1cc(C)c(-c2cccc3c(NCC4CC4)nc(Nc4ccc(C#N)cc4)nc23)c(C)c1)Nc1nc(Nc2ccc(C#N)cc2)nc2c(-c3c(C)cc(/C=C/C#N)cc3C)cccc12
InChIInChI=1S/C60H52N12/c1-6-11-52(68-58-51-17-8-15-49(54-37(2)30-44(12-9-28-61)31-38(54)3)56(51)70-60(72-58)67-47-26-22-42(35-63)23-27-47)64-29-10-13-45-32-39(4)53(40(5)33-45)48-14-7-16-50-55(48)69-59(71-57(50)65-36-43-18-19-43)66-46-24-20-41(34-62)21-25-46/h7-10,12-17,20-27,30-33,43,52H,6,11,18-19,36H2,1-5H3,(H3,65,66,67,68,70,71,72)/p+1/b12-9+
InChIKeyWODXMZLAJZXIHA-FMIVXFBMSA-O
MW942.17 g/mol
LogP14.31
Rot. Bonds15

About (E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium

(E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium (PubChem CID 147166195) has the molecular formula C60H53N12+ and a molecular weight of 942.17 g/mol. Its IUPAC name is (E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium.

Molecular Properties

Compound Name(E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium
PubChem CID147166195
Molecular FormulaC60H53N12+
Molecular Weight942.17 g/mol
Exact Mass941.45
IUPAC Name(E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium
SMILESCCCC([N+]#C/C=C/c1cc(C)c(-c2cccc3c(NCC4CC4)nc(Nc4ccc(C#N)cc4)nc23)c(C)c1)Nc1nc(Nc2ccc(C#N)cc2)nc2c(-c3c(C)cc(/C=C/C#N)cc3C)cccc12
InChIInChI=1S/C60H52N12/c1-6-11-52(68-58-51-17-8-15-49(54-37(2)30-44(12-9-28-61)31-38(54)3)56(51)70-60(72-58)67-47-26-22-42(35-63)23-27-47)64-29-10-13-45-32-39(4)53(40(5)33-45)48-14-7-16-50-55(48)69-59(71-57(50)65-36-43-18-19-43)66-46-24-20-41(34-62)21-25-46/h7-10,12-17,20-27,30-33,43,52H,6,11,18-19,36H2,1-5H3,(H3,65,66,67,68,70,71,72)/p+1/b12-9+
InChIKeyWODXMZLAJZXIHA-FMIVXFBMSA-O
XLogP14.31
TPSA175.41 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.17
LogP ≤ 514.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium with MolForge

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Related Compounds

Senexin A
CID 56927063
Aminoisoquinoline, 14
CID 44473103
6-[(1-Naphthylamino)methyl]-2,4-diaminoquinazoline
CID 457341
4-[2-Amino-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]benzonitrile
CID 49841612
2-[4-[(6-Isoquinolin-4-ylquinazolin-4-yl)amino]phenyl]acetonitrile
CID 91864650
2-[4-[[6-(4-Ethenylphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile
CID 118341865
2-[4-[(6-Phenylquinazolin-4-yl)amino]phenyl]acetonitrile
CID 118341927
2,4-diamino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 130419016
2,4-Diamino-6-[1-(7-fluoro-2-phenylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 130419025
2-[4-(Methylamino)quinazolin-6-yl]benzonitrile
CID 3232631
2-[4-(Pyridin-3-ylmethylamino)quinazolin-6-yl]benzonitrile
CID 3234010
3-[4-(Piperidin-4-ylamino)quinazolin-6-yl]benzonitrile
CID 3234017

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium?
The IUPAC name of (E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium (CID 147166195) is (E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium.
What is the SMILES notation for (E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium?
The canonical SMILES for (E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium is CCCC([N+]#C/C=C/c1cc(C)c(-c2cccc3c(NCC4CC4)nc(Nc4ccc(C#N)cc4)nc23)c(C)c1)Nc1nc(Nc2ccc(C#N)cc2)nc2c(-c3c(C)cc(/C=C/C#N)cc3C)cccc12.
What is the InChIKey of (E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium?
The InChIKey is WODXMZLAJZXIHA-FMIVXFBMSA-O. The full InChI is InChI=1S/C60H52N12/c1-6-11-52(68-58-51-17-8-15-49(54-37(2)30-44(12-9-28-61)31-38(54)3)56(51)70-60(72-58)67-47-26-22-42(35-63)23-27-47)64-29-10-13-45-32-39(4)53(40(5)33-45)48-14-7-16-50-55(48)69-59(71-57(50)65-36-43-18-19-43)66-46-24-20-41(34-62)21-25-46/h7-10,12-17,20-27,30-33,43,52H,6,11,18-19,36H2,1-5H3,(H3,65,66,67,68,70,71,72)/p+1/b12-9+.
What are the key properties of (E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium?
(E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium has a molecular weight of 942.17 g/mol, XLogP of 14.31, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[[2-(4-cyanoanilino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-4-yl]amino]butyl]-3-[4-[2-(4-cyanoanilino)-4-(cyclopropylmethylamino)quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrilium is sourced from PubChem (CID 147166195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).