1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H28N8O2 — CID 137263223

IUPAC1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCCC(=O)N3CCN(c4ccccn4)CC3)nc21
InChIInChI=1S/C21H28N8O2/c1-21(2,3)29-18-15(14-24-29)19(31)26-20(25-18)23-9-7-17(30)28-12-10-27(11-13-28)16-6-4-5-8-22-16/h4-6,8,14H,7,9-13H2,1-3H3,(H2,23,25,26,31)
InChIKeyWIOQIJMHNGFVPM-UHFFFAOYSA-N
MW424.51 g/mol
LogP1.42
Rot. Bonds5

About 1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137263223) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137263223
Molecular FormulaC21H28N8O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCCC(=O)N3CCN(c4ccccn4)CC3)nc21
InChIInChI=1S/C21H28N8O2/c1-21(2,3)29-18-15(14-24-29)19(31)26-20(25-18)23-9-7-17(30)28-12-10-27(11-13-28)16-6-4-5-8-22-16/h4-6,8,14H,7,9-13H2,1-3H3,(H2,23,25,26,31)
InChIKeyWIOQIJMHNGFVPM-UHFFFAOYSA-N
XLogP1.42
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 120970715
N-tert-butyl-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]acetamide
CID 137260856
3-(propan-2-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60854319
3-(cyclopropylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60842626
3-(4-ethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030253
3-(1,3-benzoxazol-2-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133279330
1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260867
1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261091
2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
CID 137264057
N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propane-1-sulfonamide
CID 51100868
4-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexane-1-carboxylic acid
CID 137061318
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 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) is 1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NCCC(=O)N3CCN(c4ccccn4)CC3)nc21.
What is the InChIKey of 1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WIOQIJMHNGFVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O2/c1-21(2,3)29-18-15(14-24-29)19(31)26-20(25-18)23-9-7-17(30)28-12-10-27(11-13-28)16-6-4-5-8-22-16/h4-6,8,14H,7,9-13H2,1-3H3,(H2,23,25,26,31).
What are the key properties of 1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 424.51 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137263223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).