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

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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).