4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile

C27H26N6 — CID 169275281

IUPAC4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile
SMILESCc1cc(Nc2ncc3cccc(-c4ccc(C#N)cc4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C27H26N6/c1-19-16-23(10-11-25(19)33-14-12-32(2)13-15-33)30-27-29-18-22-4-3-5-24(26(22)31-27)21-8-6-20(17-28)7-9-21/h3-11,16,18H,12-15H2,1-2H3,(H,29,30,31)
InChIKeyMKCVVHUHRXRIIM-UHFFFAOYSA-N
MW434.55 g/mol
LogP4.97
Rot. Bonds4

About 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile

4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile (PubChem CID 169275281) has the molecular formula C27H26N6 and a molecular weight of 434.55 g/mol. Its IUPAC name is 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile
PubChem CID169275281
Molecular FormulaC27H26N6
Molecular Weight434.55 g/mol
Exact Mass434.22
IUPAC Name4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile
SMILESCc1cc(Nc2ncc3cccc(-c4ccc(C#N)cc4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C27H26N6/c1-19-16-23(10-11-25(19)33-14-12-32(2)13-15-33)30-27-29-18-22-4-3-5-24(26(22)31-27)21-8-6-20(17-28)7-9-21/h3-11,16,18H,12-15H2,1-2H3,(H,29,30,31)
InChIKeyMKCVVHUHRXRIIM-UHFFFAOYSA-N
XLogP4.97
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 169275307
4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide
CID 169275296
tert-butyl (2S,6R)-2,6-dimethyl-4-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzoyl]piperazine-1-carboxylate
CID 169275319
N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 134130282
2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91394496
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen
CID 145226282
1-cyclohexyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143260391
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine
CID 165389483
N-[5-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-3-pyridinyl]propanamide
CID 139310528
2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 59555941
4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide
CID 145226202
7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 44526804

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile?
The IUPAC name of 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile (CID 169275281) is 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile?
The canonical SMILES for 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile is Cc1cc(Nc2ncc3cccc(-c4ccc(C#N)cc4)c3n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile?
The InChIKey is MKCVVHUHRXRIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6/c1-19-16-23(10-11-25(19)33-14-12-32(2)13-15-33)30-27-29-18-22-4-3-5-24(26(22)31-27)21-8-6-20(17-28)7-9-21/h3-11,16,18H,12-15H2,1-2H3,(H,29,30,31).
What are the key properties of 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile?
4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile has a molecular weight of 434.55 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile is sourced from PubChem (CID 169275281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).