6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C17H17F4N5O2 — CID 137276342

IUPAC6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](c1ccc(C(F)(F)F)cc1F)n1nc(CO)c2c(=O)[nH]c(N(C)C)nc21
InChIInChI=1S/C17H17F4N5O2/c1-8(10-5-4-9(6-11(10)18)17(19,20)21)26-14-13(12(7-27)24-26)15(28)23-16(22-14)25(2)3/h4-6,8,27H,7H2,1-3H3,(H,22,23,28)/t8-/m1/s1
InChIKeyVYFQUDCKHWCJKU-MRVPVSSYSA-N
MW399.35 g/mol
LogP2.45
Rot. Bonds4

About 6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137276342) has the molecular formula C17H17F4N5O2 and a molecular weight of 399.35 g/mol. Its IUPAC name is 6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137276342
Molecular FormulaC17H17F4N5O2
Molecular Weight399.35 g/mol
Exact Mass399.13
IUPAC Name6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](c1ccc(C(F)(F)F)cc1F)n1nc(CO)c2c(=O)[nH]c(N(C)C)nc21
InChIInChI=1S/C17H17F4N5O2/c1-8(10-5-4-9(6-11(10)18)17(19,20)21)26-14-13(12(7-27)24-26)15(28)23-16(22-14)25(2)3/h4-6,8,27H,7H2,1-3H3,(H,22,23,28)/t8-/m1/s1
InChIKeyVYFQUDCKHWCJKU-MRVPVSSYSA-N
XLogP2.45
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067206
6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276436
6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067175
1-[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276409
1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276515
6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067322
6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276544
1-[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106782
1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane
CID 145200362
3-(hydroxymethyl)-6-(methoxymethyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;3-(hydroxymethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 158134201
1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276292
1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067288

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137276342) is 6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@H](c1ccc(C(F)(F)F)cc1F)n1nc(CO)c2c(=O)[nH]c(N(C)C)nc21.
What is the InChIKey of 6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VYFQUDCKHWCJKU-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H17F4N5O2/c1-8(10-5-4-9(6-11(10)18)17(19,20)21)26-14-13(12(7-27)24-26)15(28)23-16(22-14)25(2)3/h4-6,8,27H,7H2,1-3H3,(H,22,23,28)/t8-/m1/s1.
What are the key properties of 6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 399.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137276342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).