4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide

C27H20F2IN5O — CID 89339372

IUPAC4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(CI)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIInChI=1S/C27H20F2IN5O/c1-31-26(36)16-6-8-18(9-7-16)34-27-33-14-17-13-32-25(23-21(28)3-2-4-22(23)29)20-11-15(12-30)5-10-19(20)24(17)35-27/h2-11,14H,12-13H2,1H3,(H,31,36)(H,33,34,35)
InChIKeyXBJJGFSGBVCVJF-UHFFFAOYSA-N
MW595.39 g/mol
LogP5.81
Rot. Bonds5

About 4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide

4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide (PubChem CID 89339372) has the molecular formula C27H20F2IN5O and a molecular weight of 595.39 g/mol. Its IUPAC name is 4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide
PubChem CID89339372
Molecular FormulaC27H20F2IN5O
Molecular Weight595.39 g/mol
Exact Mass595.07
IUPAC Name4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(CI)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIInChI=1S/C27H20F2IN5O/c1-31-26(36)16-6-8-18(9-7-16)34-27-33-14-17-13-32-25(23-21(28)3-2-4-22(23)29)20-11-15(12-30)5-10-19(20)24(17)35-27/h2-11,14H,12-13H2,1H3,(H,31,36)(H,33,34,35)
InChIKeyXBJJGFSGBVCVJF-UHFFFAOYSA-N
XLogP5.81
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.39
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]methanone
CID 89339379
2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide
CID 89339376
ethyl 2-[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate
CID 89339317
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11712649
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-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-(dimethylamino)propan-2-one
CID 149409588
[4-[[7-(3-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 89339311
[4-(dimethylamino)piperidin-1-yl]-[4-[[7-(2-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
CID 89339286
1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone
CID 152970997
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-methyl-3-(methylamino)pyrrolidin-1-yl]methanone;methane
CID 159753952
N-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide;methane
CID 158094355
9-chloro-7-(2,6-difluorophenyl)-N-[4-[1-[3-(methylamino)azetidin-1-yl]propa-1,2-dienyl]phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 176538127

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide (CID 89339372) is 4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(CI)cc2C(c2c(F)cccc2F)=NC3)cc1.
What is the InChIKey of 4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide?
The InChIKey is XBJJGFSGBVCVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2IN5O/c1-31-26(36)16-6-8-18(9-7-16)34-27-33-14-17-13-32-25(23-21(28)3-2-4-22(23)29)20-11-15(12-30)5-10-19(20)24(17)35-27/h2-11,14H,12-13H2,1H3,(H,31,36)(H,33,34,35).
What are the key properties of 4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide?
4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide has a molecular weight of 595.39 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 89339372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).