4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid

C29H20F4N4O4 — CID 58563738

IUPAC4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
SMILESC=Cc1ccc2c(c1)C(c1c(F)cccc1OC(F)(F)F)=NCc1cnc(Nc3ccc(C(=O)O)c(OC)c3)nc1-2
InChIInChI=1S/C29H20F4N4O4/c1-3-15-7-9-18-20(11-15)26(24-21(30)5-4-6-22(24)41-29(31,32)33)34-13-16-14-35-28(37-25(16)18)36-17-8-10-19(27(38)39)23(12-17)40-2/h3-12,14H,1,13H2,2H3,(H,38,39)(H,35,36,37)
InChIKeyWBJHPMXWNMELIN-UHFFFAOYSA-N
MW564.50 g/mol
LogP6.63
Rot. Bonds7

About 4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid

4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (PubChem CID 58563738) has the molecular formula C29H20F4N4O4 and a molecular weight of 564.50 g/mol. Its IUPAC name is 4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
PubChem CID58563738
Molecular FormulaC29H20F4N4O4
Molecular Weight564.50 g/mol
Exact Mass564.14
IUPAC Name4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
SMILESC=Cc1ccc2c(c1)C(c1c(F)cccc1OC(F)(F)F)=NCc1cnc(Nc3ccc(C(=O)O)c(OC)c3)nc1-2
InChIInChI=1S/C29H20F4N4O4/c1-3-15-7-9-18-20(11-15)26(24-21(30)5-4-6-22(24)41-29(31,32)33)34-13-16-14-35-28(37-25(16)18)36-17-8-10-19(27(38)39)23(12-17)40-2/h3-12,14H,1,13H2,2H3,(H,38,39)(H,35,36,37)
InChIKeyWBJHPMXWNMELIN-UHFFFAOYSA-N
XLogP6.63
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.50
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[7-(2-fluoro-6-methoxyphenyl)-9-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
CID 59758772
4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid
CID 134564958
sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoate
CID 66819785
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11712649
9-chloro-7-(2,6-difluorophenyl)-N-(3-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 141204816
4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(2-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
CID 70665946
3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide
CID 175823622
4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethyl]-2-methoxybenzamide
CID 86764174
[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)azetidin-1-yl]methanone
CID 11505120
4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
CID 71095986
4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-2-methoxybenzamide
CID 139444724
1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone
CID 152970997

Frequently Asked Questions

What is the IUPAC name of 4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
The IUPAC name of 4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (CID 58563738) is 4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is C=Cc1ccc2c(c1)C(c1c(F)cccc1OC(F)(F)F)=NCc1cnc(Nc3ccc(C(=O)O)c(OC)c3)nc1-2.
What is the InChIKey of 4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
The InChIKey is WBJHPMXWNMELIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F4N4O4/c1-3-15-7-9-18-20(11-15)26(24-21(30)5-4-6-22(24)41-29(31,32)33)34-13-16-14-35-28(37-25(16)18)36-17-8-10-19(27(38)39)23(12-17)40-2/h3-12,14H,1,13H2,2H3,(H,38,39)(H,35,36,37).
What are the key properties of 4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid has a molecular weight of 564.50 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 58563738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).