7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one

C28H33ClN6O4 — CID 53321265

IUPAC7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)c2OC
InChIInChI=1S/C28H33ClN6O4/c1-4-35-23-11-10-22(26(38-3)19(23)6-5-7-25(35)36)32-28-30-17-20(29)27(33-28)31-21-9-8-18(16-24(21)37-2)34-12-14-39-15-13-34/h8-11,16-17H,4-7,12-15H2,1-3H3,(H2,30,31,32,33)
InChIKeyIZIDFGQXIWTIKN-UHFFFAOYSA-N
MW553.06 g/mol
LogP5.16
Rot. Bonds8

About 7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one

7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 53321265) has the molecular formula C28H33ClN6O4 and a molecular weight of 553.06 g/mol. Its IUPAC name is 7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID53321265
Molecular FormulaC28H33ClN6O4
Molecular Weight553.06 g/mol
Exact Mass552.23
IUPAC Name7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)c2OC
InChIInChI=1S/C28H33ClN6O4/c1-4-35-23-11-10-22(26(38-3)19(23)6-5-7-25(35)36)32-28-30-17-20(29)27(33-28)31-21-9-8-18(16-24(21)37-2)34-12-14-39-15-13-34/h8-11,16-17H,4-7,12-15H2,1-3H3,(H2,30,31,32,33)
InChIKeyIZIDFGQXIWTIKN-UHFFFAOYSA-N
XLogP5.16
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.06
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

2-((5-chloro-2-((2-methoxy-4-morpholin-4-ylphenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide
CID 9934347
(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
Xmd8-92
CID 46843772
2-[2-Methoxy-4-(4-methyl-1-piperazinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone
CID 46844147
6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
CID 53322923
Jak3-IN-1
CID 92042864
Dclk1-IN-1
CID 134457640
5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 134457974
1-(5-chloro-4-((8-methoxy-1-methyl-3-(2-(methylamino)-2-oxoethoxy)-2-oxo-1,2-dihydroquinolin-6-yl)amino)pyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 134691741
1-[4-[4-[[5-Chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 68165399
Brigatinib Impurity 8
CID 68165414
N-[3-[6-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 72202930

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one (CID 53321265) is 7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one is CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)c2OC.
What is the InChIKey of 7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is IZIDFGQXIWTIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O4/c1-4-35-23-11-10-22(26(38-3)19(23)6-5-7-25(35)36)32-28-30-17-20(29)27(33-28)31-21-9-8-18(16-24(21)37-2)34-12-14-39-15-13-34/h8-11,16-17H,4-7,12-15H2,1-3H3,(H2,30,31,32,33).
What are the key properties of 7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one?
7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 553.06 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-ethyl-6-methoxy-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 53321265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).