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4-[7,7-difluoro-5-methyl-6-oxo-9-(2-phenoxy-ethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino]-3-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide

HCID 44547048
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(CCOc1ccccc1)CC(F)(F)C(=O)N2C
InChIKey
FZORPKVINHUJOU-UHFFFAOYSA-N
Molecular formula
C30H35F2N7O4
Average molar mass
595.6 g/mol
Monoisotopic mass
595.27185895

Names & identifiers

Preferred name
4-[7,7-difluoro-5-methyl-6-oxo-9-(2-phenoxy-ethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino]-3-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide
IUPAC
4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenoxyethyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

Names & synonyms

4-[7,7-difluoro-5-methyl-6-oxo-9-(2-phenoxy-ethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino]-3-methoxy-N-(1-methyl-piperidin-4-yl)-benzamideSCHEMBL1560989

Database identifiers

PubChem CID
44547048

Properties

Computed structural properties

XLogP
3.8
Topological polar surface area
112 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
11
Rotatable bonds
9
Heavy atoms
43
Formal charge
0
Complexity
934

Related reactions

2 records
New reaction record
HRID 170469 reaction equation
HRID 170469As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 1676843 reaction equation
HRID 1676843As productuspto-grants-2011_08

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes