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8-[5-Chloro-4-(2-methoxy-4-morpholin-4-yl-phenylamino)-pyrimidin-2-ylamino]-1-(2-methoxy-ethyl)-5,5-dimethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one

HCID 66830596
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
COCCN1C(=O)CCC(C)(C)c2ccc(Nc3ncc(Cl)c(Nc4ccc(N5CCOCC5)cc4OC)n3)cc21
InChIKey
YLVIZNZPZBPVGE-UHFFFAOYSA-N
Molecular formula
C30H37ClN6O4
Average molar mass
581.1 g/mol
Monoisotopic mass
580.2564814

Names & identifiers

Preferred name
8-[5-Chloro-4-(2-methoxy-4-morpholin-4-yl-phenylamino)-pyrimidin-2-ylamino]-1-(2-methoxy-ethyl)-5,5-dimethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
IUPAC
8-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1-(2-methoxyethyl)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one

Names & synonyms

SCHEMBL886590YLVIZNZPZBPVGE-UHFFFAOYSA-N8-[5-Chloro-4-(2-methoxy-4-morpholin-4-yl-phenylamino)-pyrimidin-2-ylamino]-1-(2-methoxy-ethyl)-5,5-dimethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one

Database identifiers

PubChem CID
66830596

Properties

Computed structural propertiesFilling in

XLogP
4.7
Topological polar surface area
101 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
9
Rotatable bonds
9
Heavy atoms
41
Formal charge
0
Complexity
848

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Related reactions

3 records
New reaction record
HRID 819720 reaction equation
HRID 819720As productTest data from https://doi.org/10.1039/C8SC04228D
HRID 1041568 reaction equation
HRID 1041568As productuspto-grants-2013_10
HRID 1687910 reaction equation
HRID 1687910As productuspto-grants-2012_04

Compound notes

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