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

C17H18F3N5O — CID 137260895

IUPAC1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCc3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C17H18F3N5O/c1-16(2,3)25-13-12(9-22-25)14(26)24-15(23-13)21-8-10-4-6-11(7-5-10)17(18,19)20/h4-7,9H,8H2,1-3H3,(H2,21,23,24,26)
InChIKeyLQCJAOUMZILCCE-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.51
Rot. Bonds3

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

1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137260895) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is 1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137260895
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCc3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C17H18F3N5O/c1-16(2,3)25-13-12(9-22-25)14(26)24-15(23-13)21-8-10-4-6-11(7-5-10)17(18,19)20/h4-7,9H,8H2,1-3H3,(H2,21,23,24,26)
InChIKeyLQCJAOUMZILCCE-UHFFFAOYSA-N
XLogP3.51
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261527
1-tert-butyl-6-[(4-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260750
4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-ethylbenzamide
CID 137261141
4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide
CID 137261014
1-tert-butyl-6-[(3,4-dimethoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264574
1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167780240
1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261233
N-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide
CID 137274748
1-tert-butyl-6-[(6-propan-2-yloxy-3-pyridinyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261196
1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261097
1-tert-butyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260949
1-tert-butyl-6-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261669

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137260895) is 1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NCc3ccc(C(F)(F)F)cc3)nc21.
What is the InChIKey of 1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LQCJAOUMZILCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O/c1-16(2,3)25-13-12(9-22-25)14(26)24-15(23-13)21-8-10-4-6-11(7-5-10)17(18,19)20/h4-7,9H,8H2,1-3H3,(H2,21,23,24,26).
What are the key properties of 1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 365.36 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137260895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).