2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide

C28H27N5O3 — CID 163497559

IUPAC2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide
SMILESCOc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1C(N)=O
InChIInChI=1S/C28H27N5O3/c1-32-10-12-33(13-11-32)28(35)21-5-3-4-20(14-21)26-22-15-18(6-8-24(22)30-17-31-26)19-7-9-25(36-2)23(16-19)27(29)34/h3-9,14-17H,10-13H2,1-2H3,(H2,29,34)
InChIKeyCRZWREJHISNGHI-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.46
Rot. Bonds5

About 2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide

2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide (PubChem CID 163497559) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide
PubChem CID163497559
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide
SMILESCOc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1C(N)=O
InChIInChI=1S/C28H27N5O3/c1-32-10-12-33(13-11-32)28(35)21-5-3-4-20(14-21)26-22-15-18(6-8-24(22)30-17-31-26)19-7-9-25(36-2)23(16-19)27(29)34/h3-9,14-17H,10-13H2,1-2H3,(H2,29,34)
InChIKeyCRZWREJHISNGHI-UHFFFAOYSA-N
XLogP3.46
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 25056466
methane;[3-[6-(2-methoxypyrimidin-5-yl)quinazolin-4-yl]phenyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 157494282
1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
CID 71550829
(3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone
CID 123637401
1-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]ethanone
CID 123479114
6-(3,4-dimethoxyphenyl)-4-phenylquinazoline
CID 25054917
[5-(3,4-dimethoxyphenyl)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 42845923
[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone
CID 123471694
[3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118774871
[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 78107764
[3-(3-methylphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71690161
(3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343513

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide?
The IUPAC name of 2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide (CID 163497559) is 2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide.
What is the SMILES notation for 2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide?
The canonical SMILES for 2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide is COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1C(N)=O.
What is the InChIKey of 2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide?
The InChIKey is CRZWREJHISNGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-32-10-12-33(13-11-32)28(35)21-5-3-4-20(14-21)26-22-15-18(6-8-24(22)30-17-31-26)19-7-9-25(36-2)23(16-19)27(29)34/h3-9,14-17H,10-13H2,1-2H3,(H2,29,34).
What are the key properties of 2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide?
2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide has a molecular weight of 481.56 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide is sourced from PubChem (CID 163497559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).