3-(2-methylbut-3-yn-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide

C28H26N4O2 — CID 11633786

IUPAC3-(2-methylbut-3-yn-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide
SMILESC#CC(C)(C)c1cccc(C(=O)Nc2ccc(C)c(Nc3ccc4ncn(C)c(=O)c4c3)c2)c1
InChIInChI=1S/C28H26N4O2/c1-6-28(3,4)20-9-7-8-19(14-20)26(33)31-22-11-10-18(2)25(16-22)30-21-12-13-24-23(15-21)27(34)32(5)17-29-24/h1,7-17,30H,2-5H3,(H,31,33)
InChIKeyWROPEIVESXJWPS-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.15
Rot. Bonds5

About 3-(2-methylbut-3-yn-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide

3-(2-methylbut-3-yn-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide (PubChem CID 11633786) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-(2-methylbut-3-yn-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-(2-methylbut-3-yn-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide
PubChem CID11633786
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name3-(2-methylbut-3-yn-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide
SMILESC#CC(C)(C)c1cccc(C(=O)Nc2ccc(C)c(Nc3ccc4ncn(C)c(=O)c4c3)c2)c1
InChIInChI=1S/C28H26N4O2/c1-6-28(3,4)20-9-7-8-19(14-20)26(33)31-22-11-10-18(2)25(16-22)30-21-12-13-24-23(15-21)27(34)32(5)17-29-24/h1,7-17,30H,2-5H3,(H,31,33)
InChIKeyWROPEIVESXJWPS-UHFFFAOYSA-N
XLogP5.15
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbut-3-yn-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide?
The IUPAC name of 3-(2-methylbut-3-yn-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide (CID 11633786) is 3-(2-methylbut-3-yn-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-(2-methylbut-3-yn-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-(2-methylbut-3-yn-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide is C#CC(C)(C)c1cccc(C(=O)Nc2ccc(C)c(Nc3ccc4ncn(C)c(=O)c4c3)c2)c1.
What is the InChIKey of 3-(2-methylbut-3-yn-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide?
The InChIKey is WROPEIVESXJWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-6-28(3,4)20-9-7-8-19(14-20)26(33)31-22-11-10-18(2)25(16-22)30-21-12-13-24-23(15-21)27(34)32(5)17-29-24/h1,7-17,30H,2-5H3,(H,31,33).
What are the key properties of 3-(2-methylbut-3-yn-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide?
3-(2-methylbut-3-yn-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide has a molecular weight of 450.54 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbut-3-yn-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide is sourced from PubChem (CID 11633786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).