4-[4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-benzoylamino]-piperidine-1-carboxylic acid tert-butyl ester

HCID 44548769
NotesReactions
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Basic information

Standard SMILES
COc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIKey
UVIZGRDPUZKCBS-UHFFFAOYSA-N
Molecular formula
C31H41F2N7O5
Average molar mass
629.7 g/mol
Monoisotopic mass
629.31372376

Names & identifiers

Preferred name
4-[4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-benzoylamino]-piperidine-1-carboxylic acid tert-butyl ester
IUPAC
tert-butyl 4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate

Names & synonyms

4-[4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-benzoylamino]-piperidine-1-carboxylic acid tert-butyl esterSCHEMBL1560673

Database identifiers

PubChem CID
44548769

Properties

Computed structural properties

XLogP
4.3
Topological polar surface area
129 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
11
Rotatable bonds
8
Heavy atoms
45

Related reactions

6 records
New reaction record

Compound notes

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