6,7-dimethoxy-4-(2-naphthalen-2-ylethynyl)quinazoline;6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine

C41H37N5O7 — CID 159754384

IUPAC6,7-dimethoxy-4-(2-naphthalen-2-ylethynyl)quinazoline;6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
SMILESCOc1cc2ncnc(C#Cc3ccc4ccccc4c3)c2cc1OC.COc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIInChI=1S/C22H16N2O2.C19H21N3O5/c1-25-21-12-18-19(23-14-24-20(18)13-22(21)26-2)10-8-15-7-9-16-5-3-4-6-17(16)11-15;1-23-14-8-12-13(9-15(14)24-2)20-10-21-19(12)22-11-6-16(25-3)18(27-5)17(7-11)26-4/h3-7,9,11-14H,1-2H3;6-10H,1-5H3,(H,20,21,22)
InChIKeyNEBHNZLITUGRJE-UHFFFAOYSA-N
MW711.78 g/mol
LogP7.62
Rot. Bonds9

About 6,7-dimethoxy-4-(2-naphthalen-2-ylethynyl)quinazoline;6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine

6,7-dimethoxy-4-(2-naphthalen-2-ylethynyl)quinazoline;6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine (PubChem CID 159754384) has the molecular formula C41H37N5O7 and a molecular weight of 711.78 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(2-naphthalen-2-ylethynyl)quinazoline;6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6,7-dimethoxy-4-(2-naphthalen-2-ylethynyl)quinazoline;6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
PubChem CID159754384
Molecular FormulaC41H37N5O7
Molecular Weight711.78 g/mol
Exact Mass711.27
IUPAC Name6,7-dimethoxy-4-(2-naphthalen-2-ylethynyl)quinazoline;6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
SMILESCOc1cc2ncnc(C#Cc3ccc4ccccc4c3)c2cc1OC.COc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIInChI=1S/C22H16N2O2.C19H21N3O5/c1-25-21-12-18-19(23-14-24-20(18)13-22(21)26-2)10-8-15-7-9-16-5-3-4-6-17(16)11-15;1-23-14-8-12-13(9-15(14)24-2)20-10-21-19(12)22-11-6-16(25-3)18(27-5)17(7-11)26-4/h3-7,9,11-14H,1-2H3;6-10H,1-5H3,(H,20,21,22)
InChIKeyNEBHNZLITUGRJE-UHFFFAOYSA-N
XLogP7.62
TPSA128.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.78
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Trimetrexate
CID 5583
6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
CID 5330462
2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxy-quinazolin-4-ylamine
CID 9978046
N-(4-ethoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine
CID 5330463
N-(4-butoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine
CID 5330464
N-[3,5-dimethoxy-4-(propan-2-yloxy)phenyl]-6,7-dimethoxyquinazolin-4-amine
CID 5330465
4-Biphenyl-2-ylethynyl-6,7-dimethoxy-quinazoline
CID 44442180
Lsd1-IN-18
CID 156009002
4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide
CID 11039428
6,7-dimethoxy-4-N-(1-phenylethyl)-2-N-pyridin-4-ylquinazoline-2,4-diamine
CID 162646571
N4-(quinolin-6-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 10135786
N4-Quinolin-3-yl-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 10179293

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(2-naphthalen-2-ylethynyl)quinazoline;6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine?
The IUPAC name of 6,7-dimethoxy-4-(2-naphthalen-2-ylethynyl)quinazoline;6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine (CID 159754384) is 6,7-dimethoxy-4-(2-naphthalen-2-ylethynyl)quinazoline;6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 6,7-dimethoxy-4-(2-naphthalen-2-ylethynyl)quinazoline;6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 6,7-dimethoxy-4-(2-naphthalen-2-ylethynyl)quinazoline;6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine is COc1cc2ncnc(C#Cc3ccc4ccccc4c3)c2cc1OC.COc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-(2-naphthalen-2-ylethynyl)quinazoline;6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine?
The InChIKey is NEBHNZLITUGRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2.C19H21N3O5/c1-25-21-12-18-19(23-14-24-20(18)13-22(21)26-2)10-8-15-7-9-16-5-3-4-6-17(16)11-15;1-23-14-8-12-13(9-15(14)24-2)20-10-21-19(12)22-11-6-16(25-3)18(27-5)17(7-11)26-4/h3-7,9,11-14H,1-2H3;6-10H,1-5H3,(H,20,21,22).
What are the key properties of 6,7-dimethoxy-4-(2-naphthalen-2-ylethynyl)quinazoline;6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine?
6,7-dimethoxy-4-(2-naphthalen-2-ylethynyl)quinazoline;6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine has a molecular weight of 711.78 g/mol, XLogP of 7.62, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(2-naphthalen-2-ylethynyl)quinazoline;6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 159754384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).