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

C22H27N7O — CID 174213574

IUPAC1-[2-[[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1Cn1ncc2cnc(Nc3ccc4c(c3)CN(C)CC4)nc21
InChIInChI=1S/C22H27N7O/c1-15(30)28-8-3-4-20(28)14-29-21-18(12-24-29)11-23-22(26-21)25-19-6-5-16-7-9-27(2)13-17(16)10-19/h5-6,10-12,20H,3-4,7-9,13-14H2,1-2H3,(H,23,25,26)
InChIKeyGZIACXJPAIMMRG-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.57
Rot. Bonds4

About 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

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 (PubChem CID 174213574) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2-[[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID174213574
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name1-[2-[[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1Cn1ncc2cnc(Nc3ccc4c(c3)CN(C)CC4)nc21
InChIInChI=1S/C22H27N7O/c1-15(30)28-8-3-4-20(28)14-29-21-18(12-24-29)11-23-22(26-21)25-19-6-5-16-7-9-27(2)13-17(16)10-19/h5-6,10-12,20H,3-4,7-9,13-14H2,1-2H3,(H,23,25,26)
InChIKeyGZIACXJPAIMMRG-UHFFFAOYSA-N
XLogP2.57
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[(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-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 165171628
2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate
CID 174213514
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCCC1Cn1ncc2cnc(Nc3ccc4c(c3)CN(C)CC4)nc21.
What is the InChIKey of 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?
The InChIKey is GZIACXJPAIMMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-15(30)28-8-3-4-20(28)14-29-21-18(12-24-29)11-23-22(26-21)25-19-6-5-16-7-9-27(2)13-17(16)10-19/h5-6,10-12,20H,3-4,7-9,13-14H2,1-2H3,(H,23,25,26).
What are the key properties of 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?
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 has a molecular weight of 405.51 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174213574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).