N-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide

C28H22ClFN6O — CID 147431487

IUPACN-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
SMILESC/C(N)=C\NC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)cc1
InChIInChI=1S/C28H22ClFN6O/c1-16(31)13-33-27(37)17-6-9-20(10-7-17)35-28-34-15-18-14-32-26(22-4-2-3-5-24(22)30)23-12-19(29)8-11-21(23)25(18)36-28/h2-13,15H,14,31H2,1H3,(H,33,37)(H,34,35,36)/b16-13+
InChIKeyDUKRMZDCFHNSTL-DTQAZKPQSA-N
MW512.98 g/mol
LogP5.58
Rot. Bonds5

About N-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide

N-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide (PubChem CID 147431487) has the molecular formula C28H22ClFN6O and a molecular weight of 512.98 g/mol. Its IUPAC name is N-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
PubChem CID147431487
Molecular FormulaC28H22ClFN6O
Molecular Weight512.98 g/mol
Exact Mass512.15
IUPAC NameN-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
SMILESC/C(N)=C\NC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)cc1
InChIInChI=1S/C28H22ClFN6O/c1-16(31)13-33-27(37)17-6-9-20(10-7-17)35-28-34-15-18-14-32-26(22-4-2-3-5-24(22)30)23-12-19(29)8-11-21(23)25(18)36-28/h2-13,15H,14,31H2,1H3,(H,33,37)(H,34,35,36)/b16-13+
InChIKeyDUKRMZDCFHNSTL-DTQAZKPQSA-N
XLogP5.58
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone
CID 161309860
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-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane
CID 159465156
1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone
CID 152970997
9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 163635788
9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 58940686
[4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol
CID 155041355
2-[3-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 24738256
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-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane
CID 160550806

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide?
The IUPAC name of 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) is N-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide.
What is the SMILES notation for N-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide?
The canonical SMILES for N-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide is C/C(N)=C\NC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)cc1.
What is the InChIKey of N-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide?
The InChIKey is DUKRMZDCFHNSTL-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H22ClFN6O/c1-16(31)13-33-27(37)17-6-9-20(10-7-17)35-28-34-15-18-14-32-26(22-4-2-3-5-24(22)30)23-12-19(29)8-11-21(23)25(18)36-28/h2-13,15H,14,31H2,1H3,(H,33,37)(H,34,35,36)/b16-13+.
What are the key properties of N-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide?
N-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide has a molecular weight of 512.98 g/mol, XLogP of 5.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide is sourced from PubChem (CID 147431487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).