1-tert-butyl-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H28N6O — CID 137261036

IUPAC1-tert-butyl-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCCCN3CCc4ccccc4C3)nc21
InChIInChI=1S/C21H28N6O/c1-21(2,3)27-18-17(13-23-27)19(28)25-20(24-18)22-10-6-11-26-12-9-15-7-4-5-8-16(15)14-26/h4-5,7-8,13H,6,9-12,14H2,1-3H3,(H2,22,24,25,28)
InChIKeyVAUKMDKZHXUZMJ-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.73
Rot. Bonds5

About 1-tert-butyl-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261036) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-tert-butyl-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261036
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-tert-butyl-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCCCN3CCc4ccccc4C3)nc21
InChIInChI=1S/C21H28N6O/c1-21(2,3)27-18-17(13-23-27)19(28)25-20(24-18)22-10-6-11-26-12-9-15-7-4-5-8-16(15)14-26/h4-5,7-8,13H,6,9-12,14H2,1-3H3,(H2,22,24,25,28)
InChIKeyVAUKMDKZHXUZMJ-UHFFFAOYSA-N
XLogP2.73
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-6-[4-(4-methylpiperidin-1-yl)butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261164
1-tert-butyl-6-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261058
1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261091
1-tert-butyl-6-[4-[(2S)-2-methylpiperidin-1-yl]butylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136681321
N-[2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethyl]thiophene-2-sulfonamide
CID 137268704
1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260867
N-[1-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 137268396
1-tert-butyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260949
1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137263223
1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260973
4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide
CID 137261014
1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264589

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261036) is 1-tert-butyl-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NCCCN3CCc4ccccc4C3)nc21.
What is the InChIKey of 1-tert-butyl-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VAUKMDKZHXUZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-21(2,3)27-18-17(13-23-27)19(28)25-20(24-18)22-10-6-11-26-12-9-15-7-4-5-8-16(15)14-26/h4-5,7-8,13H,6,9-12,14H2,1-3H3,(H2,22,24,25,28).
What are the key properties of 1-tert-butyl-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 380.50 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).