4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid

C96H76F3N13O13S — CID 161123367

IUPAC4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(Nc2ncc3c(n2)-c2ccc(-c4cccn4C)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O.COc1cc(Nc2ncc3c(n2)-c2ccc(-c4cscc4C)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O.COc1cc(Nc2ncc3c(n2)-c2ccc(-c4occc4C)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIInChI=1S/C32H26FN5O4.C32H25FN4O5.C32H25FN4O4S/c1-38-13-5-7-25(38)18-9-11-21-23(14-18)30(28-24(33)6-4-8-26(28)41-2)34-16-19-17-35-32(37-29(19)21)36-20-10-12-22(31(39)40)27(15-20)42-3;1-17-11-12-42-30(17)18-7-9-21-23(13-18)29(27-24(33)5-4-6-25(27)40-2)34-15-19-16-35-32(37-28(19)21)36-20-8-10-22(31(38)39)26(14-20)41-3;1-17-15-42-16-24(17)18-7-9-21-23(11-18)30(28-25(33)5-4-6-26(28)40-2)34-13-19-14-35-32(37-29(19)21)36-20-8-10-22(31(38)39)27(12-20)41-3/h4-15,17H,16H2,1-3H3,(H,39,40)(H,35,36,37);4-14,16H,15H2,1-3H3,(H,38,39)(H,35,36,37);4-12,14-16H,13H2,1-3H3,(H,38,39)(H,35,36,37)
InChIKeyULFVAKHRMLLEKT-UHFFFAOYSA-N
MW1708.80 g/mol
LogP19.89
Rot. Bonds21

About 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid

4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (PubChem CID 161123367) has the molecular formula C96H76F3N13O13S and a molecular weight of 1708.80 g/mol. Its IUPAC name is 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
PubChem CID161123367
Molecular FormulaC96H76F3N13O13S
Molecular Weight1708.80 g/mol
Exact Mass1707.54
IUPAC Name4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(Nc2ncc3c(n2)-c2ccc(-c4cccn4C)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O.COc1cc(Nc2ncc3c(n2)-c2ccc(-c4cscc4C)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O.COc1cc(Nc2ncc3c(n2)-c2ccc(-c4occc4C)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIInChI=1S/C32H26FN5O4.C32H25FN4O5.C32H25FN4O4S/c1-38-13-5-7-25(38)18-9-11-21-23(14-18)30(28-24(33)6-4-8-26(28)41-2)34-16-19-17-35-32(37-29(19)21)36-20-10-12-22(31(39)40)27(15-20)42-3;1-17-11-12-42-30(17)18-7-9-21-23(13-18)29(27-24(33)5-4-6-25(27)40-2)34-15-19-16-35-32(37-28(19)21)36-20-8-10-22(31(38)39)26(14-20)41-3;1-17-15-42-16-24(17)18-7-9-21-23(11-18)30(28-25(33)5-4-6-26(28)40-2)34-13-19-14-35-32(37-29(19)21)36-20-8-10-22(31(38)39)27(12-20)41-3/h4-15,17H,16H2,1-3H3,(H,39,40)(H,35,36,37);4-14,16H,15H2,1-3H3,(H,38,39)(H,35,36,37);4-12,14-16H,13H2,1-3H3,(H,38,39)(H,35,36,37)
InChIKeyULFVAKHRMLLEKT-UHFFFAOYSA-N
XLogP19.89
TPSA335.86 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001708.80
LogP ≤ 519.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
CID 25000751
4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
CID 59758763
4-[[7-(2-fluoro-6-methoxyphenyl)-9-(furan-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
CID 59758764
4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
CID 59758767
4-[[7-(2-fluoro-6-methylphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
CID 117670553
2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)iminomethyl]-6-methylphenol;2-[(4,6-dimethyl-1,3,5-triazin-2-yl)iminomethyl]-6-methylphenol;2-ethynyl-6-(phenyliminomethyl)phenol;2-(furan-2-yl)-6-(phenyliminomethyl)phenol;2-methyl-6-(1,3,5-triazin-2-yliminomethyl)phenol;2-(phenyliminomethyl)-3,5-bis(trifluoromethyl)phenol;2-(phenyliminomethyl)-6-prop-1-en-2-ylphenol;2-(phenyliminomethyl)-6-prop-2-enylphenol;2-(phenyliminomethyl)-6-(1H-pyrrol-2-yl)phenol;2-(phenyliminomethyl)-6-thiophen-2-ylphenol
CID 160867702
4-[[9-ethenyl-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-prop-1-ynyl-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
CID 160296873
4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
CID 160522169
4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
CID 161263435
4-[[9-chloro-7-(2-fluoro-6-hydroxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(furan-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
CID 161888942
4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;8-methyl-6H-[1,3,5]triazino[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
CID 162254265

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
The IUPAC name of 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (CID 161123367) is 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is COc1cc(Nc2ncc3c(n2)-c2ccc(-c4cccn4C)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O.COc1cc(Nc2ncc3c(n2)-c2ccc(-c4cscc4C)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O.COc1cc(Nc2ncc3c(n2)-c2ccc(-c4occc4C)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O.
What is the InChIKey of 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
The InChIKey is ULFVAKHRMLLEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O4.C32H25FN4O5.C32H25FN4O4S/c1-38-13-5-7-25(38)18-9-11-21-23(14-18)30(28-24(33)6-4-8-26(28)41-2)34-16-19-17-35-32(37-29(19)21)36-20-10-12-22(31(39)40)27(15-20)42-3;1-17-11-12-42-30(17)18-7-9-21-23(13-18)29(27-24(33)5-4-6-25(27)40-2)34-15-19-16-35-32(37-28(19)21)36-20-8-10-22(31(38)39)26(14-20)41-3;1-17-15-42-16-24(17)18-7-9-21-23(11-18)30(28-25(33)5-4-6-26(28)40-2)34-13-19-14-35-32(37-29(19)21)36-20-8-10-22(31(38)39)27(12-20)41-3/h4-15,17H,16H2,1-3H3,(H,39,40)(H,35,36,37);4-14,16H,15H2,1-3H3,(H,38,39)(H,35,36,37);4-12,14-16H,13H2,1-3H3,(H,38,39)(H,35,36,37).
What are the key properties of 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid has a molecular weight of 1708.80 g/mol, XLogP of 19.89, 21 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid;4-[[7-(2-fluoro-6-methoxyphenyl)-9-(4-methylthiophen-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 161123367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).