3-methylidene-1-[4-[4-[(6-methyl-3-pyridinyl)methyl]anilino]quinazolin-6-yl]pyrrolidin-2-one

C26H23N5O — CID 164561998

IUPAC3-methylidene-1-[4-[4-[(6-methyl-3-pyridinyl)methyl]anilino]quinazolin-6-yl]pyrrolidin-2-one
SMILESC=C1CCN(c2ccc3ncnc(Nc4ccc(Cc5ccc(C)nc5)cc4)c3c2)C1=O
InChIInChI=1S/C26H23N5O/c1-17-11-12-31(26(17)32)22-9-10-24-23(14-22)25(29-16-28-24)30-21-7-5-19(6-8-21)13-20-4-3-18(2)27-15-20/h3-10,14-16H,1,11-13H2,2H3,(H,28,29,30)
InChIKeyNZGVAMANGSHXKY-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.96
Rot. Bonds5

About 3-methylidene-1-[4-[4-[(6-methyl-3-pyridinyl)methyl]anilino]quinazolin-6-yl]pyrrolidin-2-one

3-methylidene-1-[4-[4-[(6-methyl-3-pyridinyl)methyl]anilino]quinazolin-6-yl]pyrrolidin-2-one (PubChem CID 164561998) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-methylidene-1-[4-[4-[(6-methyl-3-pyridinyl)methyl]anilino]quinazolin-6-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-methylidene-1-[4-[4-[(6-methyl-3-pyridinyl)methyl]anilino]quinazolin-6-yl]pyrrolidin-2-one
PubChem CID164561998
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name3-methylidene-1-[4-[4-[(6-methyl-3-pyridinyl)methyl]anilino]quinazolin-6-yl]pyrrolidin-2-one
SMILESC=C1CCN(c2ccc3ncnc(Nc4ccc(Cc5ccc(C)nc5)cc4)c3c2)C1=O
InChIInChI=1S/C26H23N5O/c1-17-11-12-31(26(17)32)22-9-10-24-23(14-22)25(29-16-28-24)30-21-7-5-19(6-8-21)13-20-4-3-18(2)27-15-20/h3-10,14-16H,1,11-13H2,2H3,(H,28,29,30)
InChIKeyNZGVAMANGSHXKY-UHFFFAOYSA-N
XLogP4.96
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methylidene-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one
CID 164561561
1-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]pyrrolidin-2-one
CID 133425306
(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-[(1-methyl-3a,7a-dihydrobenzimidazol-5-yl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one
CID 171420441
4-N-(4-propylphenyl)quinazoline-4,6-diamine
CID 64589074
6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine
CID 89024681
ethane;6-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
CID 143267063
6-methyl-N-(4-methylphenyl)quinazolin-4-amine
CID 5328827
6-(4-methylpiperazin-1-yl)-N-phenylquinazolin-4-amine
CID 132609713
N-methyl-N-[4-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]anilino]quinazolin-6-yl]but-2-ynamide
CID 162431399
6-iodo-N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine
CID 23822629
6-(4-methylthiophen-2-yl)-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
CID 15956172
N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine
CID 162431934

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-[4-[4-[(6-methyl-3-pyridinyl)methyl]anilino]quinazolin-6-yl]pyrrolidin-2-one?
The IUPAC name of 3-methylidene-1-[4-[4-[(6-methyl-3-pyridinyl)methyl]anilino]quinazolin-6-yl]pyrrolidin-2-one (CID 164561998) is 3-methylidene-1-[4-[4-[(6-methyl-3-pyridinyl)methyl]anilino]quinazolin-6-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-methylidene-1-[4-[4-[(6-methyl-3-pyridinyl)methyl]anilino]quinazolin-6-yl]pyrrolidin-2-one?
The canonical SMILES for 3-methylidene-1-[4-[4-[(6-methyl-3-pyridinyl)methyl]anilino]quinazolin-6-yl]pyrrolidin-2-one is C=C1CCN(c2ccc3ncnc(Nc4ccc(Cc5ccc(C)nc5)cc4)c3c2)C1=O.
What is the InChIKey of 3-methylidene-1-[4-[4-[(6-methyl-3-pyridinyl)methyl]anilino]quinazolin-6-yl]pyrrolidin-2-one?
The InChIKey is NZGVAMANGSHXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O/c1-17-11-12-31(26(17)32)22-9-10-24-23(14-22)25(29-16-28-24)30-21-7-5-19(6-8-21)13-20-4-3-18(2)27-15-20/h3-10,14-16H,1,11-13H2,2H3,(H,28,29,30).
What are the key properties of 3-methylidene-1-[4-[4-[(6-methyl-3-pyridinyl)methyl]anilino]quinazolin-6-yl]pyrrolidin-2-one?
3-methylidene-1-[4-[4-[(6-methyl-3-pyridinyl)methyl]anilino]quinazolin-6-yl]pyrrolidin-2-one has a molecular weight of 421.50 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-[4-[4-[(6-methyl-3-pyridinyl)methyl]anilino]quinazolin-6-yl]pyrrolidin-2-one is sourced from PubChem (CID 164561998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).