4-[[2-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

C27H28N6O3 — CID 46869639

IUPAC4-[[2-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(CN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1
InChIInChI=1S/C27H28N6O3/c1-33(2)15-23(32-26-22-9-5-8-21(25(28)34)24(22)29-16-30-26)18-6-4-7-19(14-18)31-27(35)17-10-12-20(36-3)13-11-17/h4-14,16,23H,15H2,1-3H3,(H2,28,34)(H,31,35)(H,29,30,32)
InChIKeyIUEUJHZZCUYXKU-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.70
Rot. Bonds9

About 4-[[2-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

4-[[2-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 46869639) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID46869639
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name4-[[2-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(CN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1
InChIInChI=1S/C27H28N6O3/c1-33(2)15-23(32-26-22-9-5-8-21(25(28)34)24(22)29-16-30-26)18-6-4-7-19(14-18)31-27(35)17-10-12-20(36-3)13-11-17/h4-14,16,23H,15H2,1-3H3,(H2,28,34)(H,31,35)(H,29,30,32)
InChIKeyIUEUJHZZCUYXKU-UHFFFAOYSA-N
XLogP3.70
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[2-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 46869639) is 4-[[2-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[2-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[2-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is COc1ccc(C(=O)Nc2cccc(C(CN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1.
What is the InChIKey of 4-[[2-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is IUEUJHZZCUYXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-33(2)15-23(32-26-22-9-5-8-21(25(28)34)24(22)29-16-30-26)18-6-4-7-19(14-18)31-27(35)17-10-12-20(36-3)13-11-17/h4-14,16,23H,15H2,1-3H3,(H2,28,34)(H,31,35)(H,29,30,32).
What are the key properties of 4-[[2-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[2-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 46869639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).