1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone

C24H31N7O2 — CID 174213599

IUPAC1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCOc1cc2c(cc1Nc1ncc3cnn(CC4CCCCN4C(C)=O)c3n1)CN(C)CC2
InChIInChI=1S/C24H31N7O2/c1-16(32)30-8-5-4-6-20(30)15-31-23-19(13-26-31)12-25-24(28-23)27-21-10-18-14-29(2)9-7-17(18)11-22(21)33-3/h10-13,20H,4-9,14-15H2,1-3H3,(H,25,27,28)
InChIKeyDIGLTZWZBULKHH-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.97
Rot. Bonds5

About 1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone

1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 174213599) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID174213599
Molecular FormulaC24H31N7O2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC Name1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCOc1cc2c(cc1Nc1ncc3cnn(CC4CCCCN4C(C)=O)c3n1)CN(C)CC2
InChIInChI=1S/C24H31N7O2/c1-16(32)30-8-5-4-6-20(30)15-31-23-19(13-26-31)12-25-24(28-23)27-21-10-18-14-29(2)9-7-17(18)11-22(21)33-3/h10-13,20H,4-9,14-15H2,1-3H3,(H,25,27,28)
InChIKeyDIGLTZWZBULKHH-UHFFFAOYSA-N
XLogP2.97
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 165171930
tert-butyl (2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 165171973
1-[2-[[6-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 174213558
1-[2-[[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 174213637
1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 165172003
1-[2-[[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 174213574
cis-methyl (1R,2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate
CID 165171818
methyl 2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate
CID 174213532
6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 174213537
trans-(1R,2S)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 165171735
6-methoxy-2-methyl-N-[1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 174213611
1-(3-azabicyclo[3.1.0]hexan-3-yl)ethanone;6-methoxy-2-methyl-N-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine
CID 165130160

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone (CID 174213599) is 1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone is COc1cc2c(cc1Nc1ncc3cnn(CC4CCCCN4C(C)=O)c3n1)CN(C)CC2.
What is the InChIKey of 1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is DIGLTZWZBULKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-16(32)30-8-5-4-6-20(30)15-31-23-19(13-26-31)12-25-24(28-23)27-21-10-18-14-29(2)9-7-17(18)11-22(21)33-3/h10-13,20H,4-9,14-15H2,1-3H3,(H,25,27,28).
What are the key properties of 1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone?
1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 449.56 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 174213599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).