2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide

C30H32ClN5O2 — CID 177344824

About 2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide

2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide (PubChem CID 177344824) has the molecular formula C30H32ClN5O2 and a molecular weight of 530.07 g/mol. Its IUPAC name is 2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide
• PubChem CID: 177344824
• Molecular Formula: C30H32ClN5O2
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.22
• IUPAC Name: 2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide
• SMILES: CNc1nc(-c2ccccc2C)nc2cc(NC(=O)c3cc(CNC(=O)CC(C)(C)C)ccc3Cl)ccc12
• InChI: InChI=1S/C30H32ClN5O2/c1-18-8-6-7-9-21(18)28-35-25-15-20(11-12-22(25)27(32-5)36-28)34-29(38)23-14-19(10-13-24(23)31)17-33-26(37)16-30(2,3)4/h6-15H,16-17H2,1-5H3,(H,33,37)(H,34,38)(H,32,35,36)
• InChIKey: HHGHLGJDZMXKKI-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide?

The IUPAC name of 2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide (CID 177344824) is 2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide.

What is the SMILES notation for 2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide?

The canonical SMILES for 2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide is CNc1nc(-c2ccccc2C)nc2cc(NC(=O)c3cc(CNC(=O)CC(C)(C)C)ccc3Cl)ccc12.

What is the InChIKey of 2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide?

The InChIKey is HHGHLGJDZMXKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O2/c1-18-8-6-7-9-21(18)28-35-25-15-20(11-12-22(25)27(32-5)36-28)34-29(38)23-14-19(10-13-24(23)31)17-33-26(37)16-30(2,3)4/h6-15H,16-17H2,1-5H3,(H,33,37)(H,34,38)(H,32,35,36).

What are the key properties of 2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide?

2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide has a molecular weight of 530.07 g/mol, XLogP of 6.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide is sourced from PubChem (CID 177344824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).