3-[3-[[5-chloro-2-[(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]propanenitrile

C25H25ClN6O — CID 66830051

IUPAC3-[3-[[5-chloro-2-[(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]propanenitrile
SMILESCCN1C(=O)CCCc2ccc(Nc3ncc(Cl)c(Nc4cccc(CCC#N)c4)n3)cc21
InChIInChI=1S/C25H25ClN6O/c1-2-32-22-15-20(12-11-18(22)8-4-10-23(32)33)30-25-28-16-21(26)24(31-25)29-19-9-3-6-17(14-19)7-5-13-27/h3,6,9,11-12,14-16H,2,4-5,7-8,10H2,1H3,(H2,28,29,30,31)
InChIKeySPWATVLTSBRHKW-UHFFFAOYSA-N
MW460.97 g/mol
LogP5.76
Rot. Bonds7

About 3-[3-[[5-chloro-2-[(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]propanenitrile

3-[3-[[5-chloro-2-[(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]propanenitrile (PubChem CID 66830051) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is 3-[3-[[5-chloro-2-[(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[3-[[5-chloro-2-[(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]propanenitrile
PubChem CID66830051
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC Name3-[3-[[5-chloro-2-[(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]propanenitrile
SMILESCCN1C(=O)CCCc2ccc(Nc3ncc(Cl)c(Nc4cccc(CCC#N)c4)n3)cc21
InChIInChI=1S/C25H25ClN6O/c1-2-32-22-15-20(12-11-18(22)8-4-10-23(32)33)30-25-28-16-21(26)24(31-25)29-19-9-3-6-17(14-19)7-5-13-27/h3,6,9,11-12,14-16H,2,4-5,7-8,10H2,1H3,(H2,28,29,30,31)
InChIKeySPWATVLTSBRHKW-UHFFFAOYSA-N
XLogP5.76
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-[[5-chloro-2-[(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-aminopropyl)-7-[[5-chloro-4-[2-(2-oxobutyl)anilino]pyrimidin-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one
CID 153088931
7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 154035625
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide
CID 87172122
7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 66830053
7-[[5-chloro-4-[2-(5-methyl-1H-imidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-ethyl-8-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
CID 90977009
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide
CID 25157323
5-[(5-chloro-2-methylpyrimidin-4-yl)amino]-1-ethyl-3H-indol-2-one
CID 176947867
N-[(1R,2R)-2-[[5-chloro-2-[(1-ethyl-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67264104
N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 25073488
2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile
CID 118908068
5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 80767890
8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrido[2,3-d]pyrimidin-5-one
CID 91186907

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-chloro-2-[(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]propanenitrile?
The IUPAC name of 3-[3-[[5-chloro-2-[(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]propanenitrile (CID 66830051) is 3-[3-[[5-chloro-2-[(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]propanenitrile.
What is the SMILES notation for 3-[3-[[5-chloro-2-[(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]propanenitrile?
The canonical SMILES for 3-[3-[[5-chloro-2-[(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]propanenitrile is CCN1C(=O)CCCc2ccc(Nc3ncc(Cl)c(Nc4cccc(CCC#N)c4)n3)cc21.
What is the InChIKey of 3-[3-[[5-chloro-2-[(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]propanenitrile?
The InChIKey is SPWATVLTSBRHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O/c1-2-32-22-15-20(12-11-18(22)8-4-10-23(32)33)30-25-28-16-21(26)24(31-25)29-19-9-3-6-17(14-19)7-5-13-27/h3,6,9,11-12,14-16H,2,4-5,7-8,10H2,1H3,(H2,28,29,30,31).
What are the key properties of 3-[3-[[5-chloro-2-[(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]propanenitrile?
3-[3-[[5-chloro-2-[(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]propanenitrile has a molecular weight of 460.97 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-chloro-2-[(1-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]propanenitrile is sourced from PubChem (CID 66830051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).