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

C27H21ClF2N6O — CID 146703268

IUPACN-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
SMILESNCCNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIInChI=1S/C27H21ClF2N6O/c28-17-6-9-19-20(12-17)25(23-21(29)2-1-3-22(23)30)33-13-16-14-34-27(36-24(16)19)35-18-7-4-15(5-8-18)26(37)32-11-10-31/h1-9,12,14H,10-11,13,31H2,(H,32,37)(H,34,35,36)
InChIKeyQWWZDHKQZDVFFH-UHFFFAOYSA-N
MW518.96 g/mol
LogP4.86
Rot. Bonds6

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

N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide (PubChem CID 146703268) has the molecular formula C27H21ClF2N6O and a molecular weight of 518.96 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
PubChem CID146703268
Molecular FormulaC27H21ClF2N6O
Molecular Weight518.96 g/mol
Exact Mass518.14
IUPAC NameN-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
SMILESNCCNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIInChI=1S/C27H21ClF2N6O/c28-17-6-9-19-20(12-17)25(23-21(29)2-1-3-22(23)30)33-13-16-14-34-27(36-24(16)19)35-18-7-4-15(5-8-18)26(37)32-11-10-31/h1-9,12,14H,10-11,13,31H2,(H,32,37)(H,34,35,36)
InChIKeyQWWZDHKQZDVFFH-UHFFFAOYSA-N
XLogP4.86
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.96
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11712649
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
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-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide
CID 89339372
4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 24738257
N-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
CID 147431487
[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
(3-amino-3-methylpiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
CID 143138036
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
2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane
CID 158445847
9-chloro-7-(2,6-difluorophenyl)-N-(3-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 141204816
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzamide
CID 166715069

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide?
The IUPAC name of N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide (CID 146703268) is N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide?
The canonical SMILES for N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide is NCCNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1.
What is the InChIKey of N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide?
The InChIKey is QWWZDHKQZDVFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N6O/c28-17-6-9-19-20(12-17)25(23-21(29)2-1-3-22(23)30)33-13-16-14-34-27(36-24(16)19)35-18-7-4-15(5-8-18)26(37)32-11-10-31/h1-9,12,14H,10-11,13,31H2,(H,32,37)(H,34,35,36).
What are the key properties of N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide?
N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide has a molecular weight of 518.96 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide is sourced from PubChem (CID 146703268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).