3-[3-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one

C18H24N8O — CID 128998768

IUPAC3-[3-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one
SMILESCC(C)(C)n1ncc2c(NC3CCCN(c4ncc[nH]c4=O)C3)ncnc21
InChIInChI=1S/C18H24N8O/c1-18(2,3)26-15-13(9-23-26)14(21-11-22-15)24-12-5-4-8-25(10-12)16-17(27)20-7-6-19-16/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,20,27)(H,21,22,24)
InChIKeyIKUCGRSFEIHAAI-UHFFFAOYSA-N
MW368.45 g/mol
LogP1.75
Rot. Bonds3

About 3-[3-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one

3-[3-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one (PubChem CID 128998768) has the molecular formula C18H24N8O and a molecular weight of 368.45 g/mol. Its IUPAC name is 3-[3-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[3-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one
PubChem CID128998768
Molecular FormulaC18H24N8O
Molecular Weight368.45 g/mol
Exact Mass368.21
IUPAC Name3-[3-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one
SMILESCC(C)(C)n1ncc2c(NC3CCCN(c4ncc[nH]c4=O)C3)ncnc21
InChIInChI=1S/C18H24N8O/c1-18(2,3)26-15-13(9-23-26)14(21-11-22-15)24-12-5-4-8-25(10-12)16-17(27)20-7-6-19-16/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,20,27)(H,21,22,24)
InChIKeyIKUCGRSFEIHAAI-UHFFFAOYSA-N
XLogP1.75
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one?
The IUPAC name of 3-[3-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one (CID 128998768) is 3-[3-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[3-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one?
The canonical SMILES for 3-[3-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one is CC(C)(C)n1ncc2c(NC3CCCN(c4ncc[nH]c4=O)C3)ncnc21.
What is the InChIKey of 3-[3-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one?
The InChIKey is IKUCGRSFEIHAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O/c1-18(2,3)26-15-13(9-23-26)14(21-11-22-15)24-12-5-4-8-25(10-12)16-17(27)20-7-6-19-16/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,20,27)(H,21,22,24).
What are the key properties of 3-[3-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one?
3-[3-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one has a molecular weight of 368.45 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one is sourced from PubChem (CID 128998768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).