4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid

C28H28N4O4 — CID 70036120

IUPAC4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid
SMILESCOc1cc2nc(Nc3cccc4c3CCCC4)nc(NCc3ccc(C(=O)O)cc3)c2cc1OC
InChIInChI=1S/C28H28N4O4/c1-35-24-14-21-23(15-25(24)36-2)31-28(30-22-9-5-7-18-6-3-4-8-20(18)22)32-26(21)29-16-17-10-12-19(13-11-17)27(33)34/h5,7,9-15H,3-4,6,8,16H2,1-2H3,(H,33,34)(H2,29,30,31,32)
InChIKeyUKTDHGCENVFULU-UHFFFAOYSA-N
MW484.56 g/mol
LogP5.58
Rot. Bonds8

About 4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid

4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid (PubChem CID 70036120) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid
PubChem CID70036120
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid
SMILESCOc1cc2nc(Nc3cccc4c3CCCC4)nc(NCc3ccc(C(=O)O)cc3)c2cc1OC
InChIInChI=1S/C28H28N4O4/c1-35-24-14-21-23(15-25(24)36-2)31-28(30-22-9-5-7-18-6-3-4-8-20(18)22)32-26(21)29-16-17-10-12-19(13-11-17)27(33)34/h5,7,9-15H,3-4,6,8,16H2,1-2H3,(H,33,34)(H2,29,30,31,32)
InChIKeyUKTDHGCENVFULU-UHFFFAOYSA-N
XLogP5.58
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
CID 22222239
4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid
CID 21003534
4-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]cyclohexan-1-ol
CID 117090164
4-(2,3-dihydro-1H-inden-4-ylamino)-7-methoxyquinazolin-6-ol
CID 143731355
N-benzyl-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003392
3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
CID 91963258
2-cyclopropyl-6,7-dimethoxy-N-[(4-phenylphenyl)methyl]quinazolin-4-amine
CID 169133029
ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen
CID 157094812
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid
CID 22692970
2-N-[3-(dimethylamino)phenyl]-6,7-dimethoxy-4-N-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine
CID 117089958
[4-[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 44523465
methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate
CID 71690791

Frequently Asked Questions

What is the IUPAC name of 4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid (CID 70036120) is 4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid is COc1cc2nc(Nc3cccc4c3CCCC4)nc(NCc3ccc(C(=O)O)cc3)c2cc1OC.
What is the InChIKey of 4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid?
The InChIKey is UKTDHGCENVFULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-35-24-14-21-23(15-25(24)36-2)31-28(30-22-9-5-7-18-6-3-4-8-20(18)22)32-26(21)29-16-17-10-12-19(13-11-17)27(33)34/h5,7,9-15H,3-4,6,8,16H2,1-2H3,(H,33,34)(H2,29,30,31,32).
What are the key properties of 4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid?
4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid has a molecular weight of 484.56 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 70036120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).