1-tert-butyl-6-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H20F3N5O2 — CID 137261669

IUPAC1-tert-butyl-6-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)c(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N5O2/c1-17(2,3)26-14-12(9-23-26)15(27)25-16(24-14)22-8-10-5-6-11(28-4)7-13(10)18(19,20)21/h5-7,9H,8H2,1-4H3,(H2,22,24,25,27)
InChIKeyNTOKIERLVCZNBP-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.51
Rot. Bonds4

About 1-tert-butyl-6-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261669) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 1-tert-butyl-6-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261669
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name1-tert-butyl-6-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)c(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N5O2/c1-17(2,3)26-14-12(9-23-26)15(27)25-16(24-14)22-8-10-5-6-11(28-4)7-13(10)18(19,20)21/h5-7,9H,8H2,1-4H3,(H2,22,24,25,27)
InChIKeyNTOKIERLVCZNBP-UHFFFAOYSA-N
XLogP3.51
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.51
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-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261669) is 1-tert-butyl-6-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)c(C(F)(F)F)c1.
What is the InChIKey of 1-tert-butyl-6-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NTOKIERLVCZNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c1-17(2,3)26-14-12(9-23-26)15(27)25-16(24-14)22-8-10-5-6-11(28-4)7-13(10)18(19,20)21/h5-7,9H,8H2,1-4H3,(H2,22,24,25,27).
What are the key properties of 1-tert-butyl-6-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 395.39 g/mol, XLogP of 3.51, 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-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).