2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C25H29ClN6O4S — CID 66830288

IUPAC2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n1)c2OC
InChIInChI=1S/C25H29ClN6O4S/c1-5-32-20-14-13-19(23(36-4)16(20)9-8-12-22(32)33)29-25-27-15-17(26)24(30-25)28-18-10-6-7-11-21(18)37(34,35)31(2)3/h6-7,10-11,13-15H,5,8-9,12H2,1-4H3,(H2,27,28,29,30)
InChIKeyNXKBBURYGABXCP-UHFFFAOYSA-N
MW545.07 g/mol
LogP4.57
Rot. Bonds8

About 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 66830288) has the molecular formula C25H29ClN6O4S and a molecular weight of 545.07 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID66830288
Molecular FormulaC25H29ClN6O4S
Molecular Weight545.07 g/mol
Exact Mass544.17
IUPAC Name2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n1)c2OC
InChIInChI=1S/C25H29ClN6O4S/c1-5-32-20-14-13-19(23(36-4)16(20)9-8-12-22(32)33)29-25-27-15-17(26)24(30-25)28-18-10-6-7-11-21(18)37(34,35)31(2)3/h6-7,10-11,13-15H,5,8-9,12H2,1-4H3,(H2,27,28,29,30)
InChIKeyNXKBBURYGABXCP-UHFFFAOYSA-N
XLogP4.57
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.07
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

(1S,2S,3R,4R)-3-[5-Chloro-2-(1-ethyl-6-methoxy-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-7-ylamino)-pyrimidin-4-ylamino]-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid amide
CID 25229528
1-[8-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 122186945
2-[5-Chloro-2-(1-ethyl-8-methoxy-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-7-ylamino)-pyrimidin-4-ylamino]-N-methyl-benzamide
CID 25157326
1-(4-(5-Chloro-4-(2-(propylsulfonyl)phenylamino)pyrimidin-2-ylamino)-3-methoxyphenyl)piperidine-4-carboxamide
CID 45482612
7-(5-chloro-4-(2-methoxy-4-morpholinophenylamino)pyrimidin-2-ylamino)-1-ethyl-6-methoxy-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one
CID 53321265
2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830004
7-{5-Chloro-4-[2-(propane-2-sulfonyl)-phenylamino]-pyrimidin-2-ylamino}-1-ethyl-8-methoxy-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
CID 66830116
7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
CID 66830485
2-[5-Chloro-2-(1-ethyl-8-methoxy-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-7-ylamino)-pyrimidin-4-ylamino]-N,N-dimethyl-benzenesulfonamide
CID 66830651
8-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 122186936
N-(1-(4-(5-chloro-4-(2-(N-isopropylsulfamoyl)phenylamino)pyrimidin-2-ylamino)-3-methoxyphenyl)pyrrolidin-3-yl)-N-methylacetamide
CID 45482615
2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]-3-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 132576332

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 66830288) is 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n1)c2OC.
What is the InChIKey of 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is NXKBBURYGABXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O4S/c1-5-32-20-14-13-19(23(36-4)16(20)9-8-12-22(32)33)29-25-27-15-17(26)24(30-25)28-18-10-6-7-11-21(18)37(34,35)31(2)3/h6-7,10-11,13-15H,5,8-9,12H2,1-4H3,(H2,27,28,29,30).
What are the key properties of 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 545.07 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 66830288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).