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

C20H26N8O2 — CID 16882098

IUPAC1-tert-butyl-5-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(CCC(=O)N3CCN(c4ncccn4)CC3)cnc21
InChIInChI=1S/C20H26N8O2/c1-20(2,3)28-17-15(13-24-28)18(30)27(14-23-17)8-5-16(29)25-9-11-26(12-10-25)19-21-6-4-7-22-19/h4,6-7,13-14H,5,8-12H2,1-3H3
InChIKeyPOPIOEOEDQNRHB-UHFFFAOYSA-N
MW410.48 g/mol
LogP0.88
Rot. Bonds4

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

1-tert-butyl-5-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 16882098) has the molecular formula C20H26N8O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-tert-butyl-5-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-5-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID16882098
Molecular FormulaC20H26N8O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name1-tert-butyl-5-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(CCC(=O)N3CCN(c4ncccn4)CC3)cnc21
InChIInChI=1S/C20H26N8O2/c1-20(2,3)28-17-15(13-24-28)18(30)27(14-23-17)8-5-16(29)25-9-11-26(12-10-25)19-21-6-4-7-22-19/h4,6-7,13-14H,5,8-12H2,1-3H3
InChIKeyPOPIOEOEDQNRHB-UHFFFAOYSA-N
XLogP0.88
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

1-Cyclopentyl-6-{(1r)-1-[3-(Pyrimidin-2-Yl)azetidin-1-Yl]ethyl}-1,5-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One
CID 135566744
1-(oxan-4-yl)-6-[(1R)-1-(3-pyrimidin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873848
7-(Methylamino)-5-[[1-(2-methylpyrimidin-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449115
1-cyclopentyl-6-[1-(3-pyrimidin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137314441
7-Amino-5-[[1-(2-methylpyrimidin-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137457545
5-amino-1-(pyrimidin-2-yl)-1H-pyrazole-4-carboxamide
CID 23400189
6-methyl-1,5-di(pyrazin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 44442436
[3-(2-Ethylimidazol-1-yl)piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 53605507
N-ethyl-N-({3-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)ethanamine
CID 56715338
4-{4-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinyl}-6-methyl-2-pyrimidinamine
CID 70761284
6-methyl-1-(pyrimidin-2-yl)-1H,4H,5H-pyrazolo(3,4-d)pyrimidin-4-one
CID 136004711
(2-Ethylpiperidin-1-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 2975280

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-5-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 16882098) is 1-tert-butyl-5-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-5-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-5-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)n(CCC(=O)N3CCN(c4ncccn4)CC3)cnc21.
What is the InChIKey of 1-tert-butyl-5-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is POPIOEOEDQNRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O2/c1-20(2,3)28-17-15(13-24-28)18(30)27(14-23-17)8-5-16(29)25-9-11-26(12-10-25)19-21-6-4-7-22-19/h4,6-7,13-14H,5,8-12H2,1-3H3.
What are the key properties of 1-tert-butyl-5-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-5-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 410.48 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 16882098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).