4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide

C29H32N4O4 — CID 11477567

IUPAC4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide
SMILESCOc1cc2ncnc(Nc3ccc(Oc4ccc(C(=O)NCC(C)(C)C)cc4)c(C)c3)c2cc1OC
InChIInChI=1S/C29H32N4O4/c1-18-13-20(33-27-22-14-25(35-5)26(36-6)15-23(22)31-17-32-27)9-12-24(18)37-21-10-7-19(8-11-21)28(34)30-16-29(2,3)4/h7-15,17H,16H2,1-6H3,(H,30,34)(H,31,32,33)
InChIKeyGPDZPPBNVFQOCS-UHFFFAOYSA-N
MW500.60 g/mol
LogP6.27
Rot. Bonds8

About 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide

4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide (PubChem CID 11477567) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide.

Molecular Properties

Compound Name4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide
PubChem CID11477567
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide
SMILESCOc1cc2ncnc(Nc3ccc(Oc4ccc(C(=O)NCC(C)(C)C)cc4)c(C)c3)c2cc1OC
InChIInChI=1S/C29H32N4O4/c1-18-13-20(33-27-22-14-25(35-5)26(36-6)15-23(22)31-17-32-27)9-12-24(18)37-21-10-7-19(8-11-21)28(34)30-16-29(2,3)4/h7-15,17H,16H2,1-6H3,(H,30,34)(H,31,32,33)
InChIKeyGPDZPPBNVFQOCS-UHFFFAOYSA-N
XLogP6.27
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide?
The IUPAC name of 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide (CID 11477567) is 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide.
What is the SMILES notation for 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide?
The canonical SMILES for 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide is COc1cc2ncnc(Nc3ccc(Oc4ccc(C(=O)NCC(C)(C)C)cc4)c(C)c3)c2cc1OC.
What is the InChIKey of 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide?
The InChIKey is GPDZPPBNVFQOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-18-13-20(33-27-22-14-25(35-5)26(36-6)15-23(22)31-17-32-27)9-12-24(18)37-21-10-7-19(8-11-21)28(34)30-16-29(2,3)4/h7-15,17H,16H2,1-6H3,(H,30,34)(H,31,32,33).
What are the key properties of 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide?
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide has a molecular weight of 500.60 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide is sourced from PubChem (CID 11477567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).