6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C17H17F4N5O2 — CID 137276301

IUPAC6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H](c1ccc(OC(F)(F)F)cc1)n1nc(CF)c2c(=O)[nH]c(N(C)C)nc21
InChIInChI=1S/C17H17F4N5O2/c1-9(10-4-6-11(7-5-10)28-17(19,20)21)26-14-13(12(8-18)24-26)15(27)23-16(22-14)25(2)3/h4-7,9H,8H2,1-3H3,(H,22,23,27)/t9-/m0/s1
InChIKeyNOUIOJGMWPJPIG-VIFPVBQESA-N
MW399.35 g/mol
LogP3.16
Rot. Bonds5

About 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137276301) has the molecular formula C17H17F4N5O2 and a molecular weight of 399.35 g/mol. Its IUPAC name is 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137276301
Molecular FormulaC17H17F4N5O2
Molecular Weight399.35 g/mol
Exact Mass399.13
IUPAC Name6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H](c1ccc(OC(F)(F)F)cc1)n1nc(CF)c2c(=O)[nH]c(N(C)C)nc21
InChIInChI=1S/C17H17F4N5O2/c1-9(10-4-6-11(7-5-10)28-17(19,20)21)26-14-13(12(8-18)24-26)15(27)23-16(22-14)25(2)3/h4-7,9H,8H2,1-3H3,(H,22,23,27)/t9-/m0/s1
InChIKeyNOUIOJGMWPJPIG-VIFPVBQESA-N
XLogP3.16
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276436
3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 140875028
6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067322
1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067206
3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106725
1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067180
1-[(1S)-1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276501
3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106852
1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276292
3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137289743
3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106459
1-[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276409

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137276301) is 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@@H](c1ccc(OC(F)(F)F)cc1)n1nc(CF)c2c(=O)[nH]c(N(C)C)nc21.
What is the InChIKey of 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NOUIOJGMWPJPIG-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17F4N5O2/c1-9(10-4-6-11(7-5-10)28-17(19,20)21)26-14-13(12(8-18)24-26)15(27)23-16(22-14)25(2)3/h4-7,9H,8H2,1-3H3,(H,22,23,27)/t9-/m0/s1.
What are the key properties of 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 399.35 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137276301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).