2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone

C24H33N7O3 — CID 165130114

IUPAC2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone
SMILESCC(=O)N1CCCC1.COc1cc2c(cc1Nc1ncc3cnn(C)c3n1)CN(CCO)CC2
InChIInChI=1S/C18H22N6O2.C6H11NO/c1-23-17-14(10-20-23)9-19-18(22-17)21-15-7-13-11-24(5-6-25)4-3-12(13)8-16(15)26-2;1-6(8)7-4-2-3-5-7/h7-10,25H,3-6,11H2,1-2H3,(H,19,21,22);2-5H2,1H3
InChIKeyRUGQLQDKRHIVBS-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.09
Rot. Bonds5

About 2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone

2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone (PubChem CID 165130114) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone
PubChem CID165130114
Molecular FormulaC24H33N7O3
Molecular Weight467.57 g/mol
Exact Mass467.26
IUPAC Name2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone
SMILESCC(=O)N1CCCC1.COc1cc2c(cc1Nc1ncc3cnn(C)c3n1)CN(CCO)CC2
InChIInChI=1S/C18H22N6O2.C6H11NO/c1-23-17-14(10-20-23)9-19-18(22-17)21-15-7-13-11-24(5-6-25)4-3-12(13)8-16(15)26-2;1-6(8)7-4-2-3-5-7/h7-10,25H,3-6,11H2,1-2H3,(H,19,21,22);2-5H2,1H3
InChIKeyRUGQLQDKRHIVBS-UHFFFAOYSA-N
XLogP2.09
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

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
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
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
trans-(1R,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 165171648
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
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
[(1S,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol
CID 165171946
3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentane-1-carboxamide
CID 172762546
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
N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;2,2,2-trifluoroacetic acid
CID 174213536
3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclopentane-1-carboxamide
CID 172826654

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone (CID 165130114) is 2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone is CC(=O)N1CCCC1.COc1cc2c(cc1Nc1ncc3cnn(C)c3n1)CN(CCO)CC2.
What is the InChIKey of 2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone?
The InChIKey is RUGQLQDKRHIVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2.C6H11NO/c1-23-17-14(10-20-23)9-19-18(22-17)21-15-7-13-11-24(5-6-25)4-3-12(13)8-16(15)26-2;1-6(8)7-4-2-3-5-7/h7-10,25H,3-6,11H2,1-2H3,(H,19,21,22);2-5H2,1H3.
What are the key properties of 2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone?
2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone has a molecular weight of 467.57 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxy-7-[(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 165130114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).