1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone

C25H34N8O2 — CID 162518320

IUPAC1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncnc3c(NCC(O)CN4CCc5ccccc5C4)n(C)nc23)CC1
InChIInChI=1S/C25H34N8O2/c1-17(34)33-11-8-20(9-12-33)29-24-22-23(27-16-28-24)25(31(2)30-22)26-13-21(35)15-32-10-7-18-5-3-4-6-19(18)14-32/h3-6,16,20-21,26,35H,7-15H2,1-2H3,(H,27,28,29)
InChIKeyMENJGNBULOXKTG-UHFFFAOYSA-N
MW478.60 g/mol
LogP1.62
Rot. Bonds7

About 1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone

1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone (PubChem CID 162518320) has the molecular formula C25H34N8O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
PubChem CID162518320
Molecular FormulaC25H34N8O2
Molecular Weight478.60 g/mol
Exact Mass478.28
IUPAC Name1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncnc3c(NCC(O)CN4CCc5ccccc5C4)n(C)nc23)CC1
InChIInChI=1S/C25H34N8O2/c1-17(34)33-11-8-20(9-12-33)29-24-22-23(27-16-28-24)25(31(2)30-22)26-13-21(35)15-32-10-7-18-5-3-4-6-19(18)14-32/h3-6,16,20-21,26,35H,7-15H2,1-2H3,(H,27,28,29)
InChIKeyMENJGNBULOXKTG-UHFFFAOYSA-N
XLogP1.62
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone
CID 162518255
1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-[1,2]oxazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
CID 166898239
1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-fluoro-1H-pyrazolo[5,4-c]pyridin-7-yl]amino]piperidin-1-yl]ethanone
CID 166898010
1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone
CID 166898141
1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
CID 162518328
1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-(trifluoromethyl)-1H-pyrazolo[5,4-c]pyridin-7-yl]amino]piperidin-1-yl]ethanone
CID 166898007
1-[4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
CID 162518256
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide
CID 130214978
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol
CID 162518267
6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 123459655
2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
CID 118934914
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propanoylpiperidin-4-yl)amino]pyrimidine-4-carboxamide
CID 118553927

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone (CID 162518320) is 1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2ncnc3c(NCC(O)CN4CCc5ccccc5C4)n(C)nc23)CC1.
What is the InChIKey of 1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is MENJGNBULOXKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O2/c1-17(34)33-11-8-20(9-12-33)29-24-22-23(27-16-28-24)25(31(2)30-22)26-13-21(35)15-32-10-7-18-5-3-4-6-19(18)14-32/h3-6,16,20-21,26,35H,7-15H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 478.60 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 162518320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).