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N1-({3'-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylmethyl]-6-methyl-3-biphenylyl}methyl)-N1-{[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-1,1-cyclopropanedicarboxamide

HCID 69010645
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(C)c(-c2cccc(CN3C[C@@H]4C[C@H]3CN4)c2)c1)C(=O)C1(C(N)=O)CC1
InChIKey
YDZOVPYFUVZTBQ-ACHIHNKUSA-N
Molecular formula
C41H52N8O3
Average molar mass
704.9 g/mol
Monoisotopic mass
704.41623755

Names & identifiers

Preferred name
N1-({3'-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylmethyl]-6-methyl-3-biphenylyl}methyl)-N1-{[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-1,1-cyclopropanedicarboxamide
IUPAC
1-N'-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]cyclopropane-1,1-dicarboxamide

Names & synonyms

SCHEMBL4346011YDZOVPYFUVZTBQ-ACHIHNKUSA-NN1-({3'-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylmethyl]-6-methyl-3-biphenylyl}methyl)-N1-{[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-1,1-cyclopropanedicarboxamide

Database identifiers

PubChem CID
69010645

Properties

Computed structural propertiesFilling in

XLogP
4
Topological polar surface area
131 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
8
Rotatable bonds
13
Heavy atoms
52
Formal charge
0
Complexity
1,240

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Related reactions

1 records
New reaction record
HRID 657414 reaction equation
HRID 657414As productuspto-grants-2011_12

Compound notes

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