5-[[2-(3-aminophenyl)-6-[2-(dimethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylic acid

C27H27N7O4 — CID 66826096

IUPAC5-[[2-(3-aminophenyl)-6-[2-(dimethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylic acid
SMILESCOc1cc2nc(-c3cccc(N)c3)nc(Nc3ccc4c(cnn4C(=O)O)c3)c2cc1OCCN(C)C
InChIInChI=1S/C27H27N7O4/c1-33(2)9-10-38-24-13-20-21(14-23(24)37-3)31-25(16-5-4-6-18(28)11-16)32-26(20)30-19-7-8-22-17(12-19)15-29-34(22)27(35)36/h4-8,11-15H,9-10,28H2,1-3H3,(H,35,36)(H,30,31,32)
InChIKeyCURGPEOEPJRSPC-UHFFFAOYSA-N
MW513.56 g/mol
LogP4.45
Rot. Bonds8

About 5-[[2-(3-aminophenyl)-6-[2-(dimethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylic acid

5-[[2-(3-aminophenyl)-6-[2-(dimethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylic acid (PubChem CID 66826096) has the molecular formula C27H27N7O4 and a molecular weight of 513.56 g/mol. Its IUPAC name is 5-[[2-(3-aminophenyl)-6-[2-(dimethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(3-aminophenyl)-6-[2-(dimethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylic acid
PubChem CID66826096
Molecular FormulaC27H27N7O4
Molecular Weight513.56 g/mol
Exact Mass513.21
IUPAC Name5-[[2-(3-aminophenyl)-6-[2-(dimethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylic acid
SMILESCOc1cc2nc(-c3cccc(N)c3)nc(Nc3ccc4c(cnn4C(=O)O)c3)c2cc1OCCN(C)C
InChIInChI=1S/C27H27N7O4/c1-33(2)9-10-38-24-13-20-21(14-23(24)37-3)31-25(16-5-4-6-18(28)11-16)32-26(20)30-19-7-8-22-17(12-19)15-29-34(22)27(35)36/h4-8,11-15H,9-10,28H2,1-3H3,(H,35,36)(H,30,31,32)
InChIKeyCURGPEOEPJRSPC-UHFFFAOYSA-N
XLogP4.45
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[[6-acetyloxy-2-(3-aminophenyl)quinazolin-4-yl]amino]indazole-1-carboxylic acid
CID 67134871
5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid
CID 67136739
2-(3-aminophenyl)-N-(1H-indazol-5-yl)-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine
CID 89271177
N-[3-[6-[2-(dimethylamino)ethoxy]-4-(2H-indazol-5-ylamino)-7-methoxyquinazolin-2-yl]phenyl]pyridine-3-carboxamide
CID 137154799
5-[[6-hydroxy-7-methoxy-2-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid
CID 68790415
6-[2-(dimethylamino)ethoxy]-2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxyquinazolin-4-amine
CID 25013868
tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate
CID 88854674
2-(3-aminophenyl)-6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
CID 117092365
tert-butyl 5-[[2-(3-fluoro-4-phenylphenyl)-6-hydroxy-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylate
CID 59361974
6-[2-(dimethylamino)ethoxy]-N-(1H-indazol-5-yl)-7-methoxyquinazolin-4-amine
CID 141159368
N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine
CID 67565553
7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid
CID 141400532

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-aminophenyl)-6-[2-(dimethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylic acid?
The IUPAC name of 5-[[2-(3-aminophenyl)-6-[2-(dimethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylic acid (CID 66826096) is 5-[[2-(3-aminophenyl)-6-[2-(dimethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylic acid.
What is the SMILES notation for 5-[[2-(3-aminophenyl)-6-[2-(dimethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylic acid?
The canonical SMILES for 5-[[2-(3-aminophenyl)-6-[2-(dimethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylic acid is COc1cc2nc(-c3cccc(N)c3)nc(Nc3ccc4c(cnn4C(=O)O)c3)c2cc1OCCN(C)C.
What is the InChIKey of 5-[[2-(3-aminophenyl)-6-[2-(dimethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylic acid?
The InChIKey is CURGPEOEPJRSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O4/c1-33(2)9-10-38-24-13-20-21(14-23(24)37-3)31-25(16-5-4-6-18(28)11-16)32-26(20)30-19-7-8-22-17(12-19)15-29-34(22)27(35)36/h4-8,11-15H,9-10,28H2,1-3H3,(H,35,36)(H,30,31,32).
What are the key properties of 5-[[2-(3-aminophenyl)-6-[2-(dimethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylic acid?
5-[[2-(3-aminophenyl)-6-[2-(dimethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylic acid has a molecular weight of 513.56 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-aminophenyl)-6-[2-(dimethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]indazole-1-carboxylic acid is sourced from PubChem (CID 66826096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).