1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C17H25F3N6O — CID 137271972

IUPAC1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCC3CCN(CC(F)(F)F)CC3)nc21
InChIInChI=1S/C17H25F3N6O/c1-16(2,3)26-13-12(9-22-26)14(27)24-15(23-13)21-8-11-4-6-25(7-5-11)10-17(18,19)20/h9,11H,4-8,10H2,1-3H3,(H2,21,23,24,27)
InChIKeyGWYLYTHBBAVPJN-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.56
Rot. Bonds4

About 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137271972) has the molecular formula C17H25F3N6O and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137271972
Molecular FormulaC17H25F3N6O
Molecular Weight386.42 g/mol
Exact Mass386.20
IUPAC Name1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCC3CCN(CC(F)(F)F)CC3)nc21
InChIInChI=1S/C17H25F3N6O/c1-16(2,3)26-13-12(9-22-26)14(27)24-15(23-13)21-8-11-4-6-25(7-5-11)10-17(18,19)20/h9,11H,4-8,10H2,1-3H3,(H2,21,23,24,27)
InChIKeyGWYLYTHBBAVPJN-UHFFFAOYSA-N
XLogP2.56
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.56
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-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137271972) is 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NCC3CCN(CC(F)(F)F)CC3)nc21.
What is the InChIKey of 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is GWYLYTHBBAVPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N6O/c1-16(2,3)26-13-12(9-22-26)14(27)24-15(23-13)21-8-11-4-6-25(7-5-11)10-17(18,19)20/h9,11H,4-8,10H2,1-3H3,(H2,21,23,24,27).
What are the key properties of 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 386.42 g/mol, XLogP of 2.56, 4 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-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137271972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).