1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C15H21F3N6O — CID 137261561

IUPAC1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NC3CCN(CC(F)(F)F)C3)nc21
InChIInChI=1S/C15H21F3N6O/c1-14(2,3)24-11-10(6-19-24)12(25)22-13(21-11)20-9-4-5-23(7-9)8-15(16,17)18/h6,9H,4-5,7-8H2,1-3H3,(H2,20,21,22,25)
InChIKeyXBKBXIKDYRTTOK-UHFFFAOYSA-N
MW358.37 g/mol
LogP1.92
Rot. Bonds3

About 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261561) has the molecular formula C15H21F3N6O and a molecular weight of 358.37 g/mol. Its IUPAC name is 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261561
Molecular FormulaC15H21F3N6O
Molecular Weight358.37 g/mol
Exact Mass358.17
IUPAC Name1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NC3CCN(CC(F)(F)F)C3)nc21
InChIInChI=1S/C15H21F3N6O/c1-14(2,3)24-11-10(6-19-24)12(25)22-13(21-11)20-9-4-5-23(7-9)8-15(16,17)18/h6,9H,4-5,7-8H2,1-3H3,(H2,20,21,22,25)
InChIKeyXBKBXIKDYRTTOK-UHFFFAOYSA-N
XLogP1.92
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 51.92
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)pyrrolidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261561) is 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NC3CCN(CC(F)(F)F)C3)nc21.
What is the InChIKey of 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XBKBXIKDYRTTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N6O/c1-14(2,3)24-11-10(6-19-24)12(25)22-13(21-11)20-9-4-5-23(7-9)8-15(16,17)18/h6,9H,4-5,7-8H2,1-3H3,(H2,20,21,22,25).
What are the key properties of 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 358.37 g/mol, XLogP of 1.92, 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-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).