4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid

C27H20ClFN4O3 — CID 134564958

IUPAC4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid
SMILESCOc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)O)c(C)c3)nc2-c2ccc(Cl)cc21
InChIInChI=1S/C27H20ClFN4O3/c1-14-10-17(7-9-18(14)26(34)35)32-27-31-13-15-12-30-25(23-21(29)4-3-5-22(23)36-2)20-11-16(28)6-8-19(20)24(15)33-27/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
InChIKeyIPSVQSGVDDVEIV-UHFFFAOYSA-N
MW502.93 g/mol
LogP6.05
Rot. Bonds5

About 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid

4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid (PubChem CID 134564958) has the molecular formula C27H20ClFN4O3 and a molecular weight of 502.93 g/mol. Its IUPAC name is 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid
PubChem CID134564958
Molecular FormulaC27H20ClFN4O3
Molecular Weight502.93 g/mol
Exact Mass502.12
IUPAC Name4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid
SMILESCOc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)O)c(C)c3)nc2-c2ccc(Cl)cc21
InChIInChI=1S/C27H20ClFN4O3/c1-14-10-17(7-9-18(14)26(34)35)32-27-31-13-15-12-30-25(23-21(29)4-3-5-22(23)36-2)20-11-16(28)6-8-19(20)24(15)33-27/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
InChIKeyIPSVQSGVDDVEIV-UHFFFAOYSA-N
XLogP6.05
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.93
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoate
CID 66819785
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-(2,6-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-[[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
3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide
CID 175823622
4-[[9-ethenyl-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
CID 58563738
9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 141204814
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
N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
CID 146703268
1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone
CID 152970997
[2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone;methane
CID 160695404

Frequently Asked Questions

What is the IUPAC name of 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid?
The IUPAC name of 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid (CID 134564958) is 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid is COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)O)c(C)c3)nc2-c2ccc(Cl)cc21.
What is the InChIKey of 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid?
The InChIKey is IPSVQSGVDDVEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O3/c1-14-10-17(7-9-18(14)26(34)35)32-27-31-13-15-12-30-25(23-21(29)4-3-5-22(23)36-2)20-11-16(28)6-8-19(20)24(15)33-27/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33).
What are the key properties of 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid?
4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid has a molecular weight of 502.93 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 134564958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).