1-tert-butyl-6-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H32N6O2 — CID 137261105

IUPAC1-tert-butyl-6-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NC3CCN(C(=O)C4CCCCC4)CC3)nc21
InChIInChI=1S/C21H32N6O2/c1-21(2,3)27-17-16(13-22-27)18(28)25-20(24-17)23-15-9-11-26(12-10-15)19(29)14-7-5-4-6-8-14/h13-15H,4-12H2,1-3H3,(H2,23,24,25,28)
InChIKeyGHPSRQIIFZDDSP-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.86
Rot. Bonds3

About 1-tert-butyl-6-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261105) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-tert-butyl-6-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261105
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name1-tert-butyl-6-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NC3CCN(C(=O)C4CCCCC4)CC3)nc21
InChIInChI=1S/C21H32N6O2/c1-21(2,3)27-17-16(13-22-27)18(28)25-20(24-17)23-15-9-11-26(12-10-15)19(29)14-7-5-4-6-8-14/h13-15H,4-12H2,1-3H3,(H2,23,24,25,28)
InChIKeyGHPSRQIIFZDDSP-UHFFFAOYSA-N
XLogP2.86
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261105) is 1-tert-butyl-6-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NC3CCN(C(=O)C4CCCCC4)CC3)nc21.
What is the InChIKey of 1-tert-butyl-6-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is GHPSRQIIFZDDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-21(2,3)27-17-16(13-22-27)18(28)25-20(24-17)23-15-9-11-26(12-10-15)19(29)14-7-5-4-6-8-14/h13-15H,4-12H2,1-3H3,(H2,23,24,25,28).
What are the key properties of 1-tert-butyl-6-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 400.53 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).