1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane

C18H22F3N5O2 — CID 145200362

IUPAC1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane
SMILESCC.CN(C)c1nc2c(c(CO)nn2Cc2ccc(C(F)F)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C16H16F3N5O2.C2H6/c1-23(2)16-20-14-12(15(26)21-16)11(7-25)22-24(14)6-8-3-4-9(13(18)19)10(17)5-8;1-2/h3-5,13,25H,6-7H2,1-2H3,(H,20,21,26);1-2H3
InChIKeyXXHAEWHETAKXJT-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.83
Rot. Bonds5

About 1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane

1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane (PubChem CID 145200362) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane.

Molecular Properties

Compound Name1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane
PubChem CID145200362
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC Name1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane
SMILESCC.CN(C)c1nc2c(c(CO)nn2Cc2ccc(C(F)F)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C16H16F3N5O2.C2H6/c1-23(2)16-20-14-12(15(26)21-16)11(7-25)22-24(14)6-8-3-4-9(13(18)19)10(17)5-8;1-2/h3-5,13,25H,6-7H2,1-2H3,(H,20,21,26);1-2H3
InChIKeyXXHAEWHETAKXJT-UHFFFAOYSA-N
XLogP2.83
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 145195085
6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276342
1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067206
1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-[(R)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 162203605
1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276292
6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067175
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-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276515
1-[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276409
6-amino-3-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 145200285
1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067288
6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276436

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane?
The IUPAC name of 1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane (CID 145200362) is 1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane.
What is the SMILES notation for 1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane?
The canonical SMILES for 1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane is CC.CN(C)c1nc2c(c(CO)nn2Cc2ccc(C(F)F)c(F)c2)c(=O)[nH]1.
What is the InChIKey of 1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane?
The InChIKey is XXHAEWHETAKXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2.C2H6/c1-23(2)16-20-14-12(15(26)21-16)11(7-25)22-24(14)6-8-3-4-9(13(18)19)10(17)5-8;1-2/h3-5,13,25H,6-7H2,1-2H3,(H,20,21,26);1-2H3.
What are the key properties of 1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane?
1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane has a molecular weight of 397.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane is sourced from PubChem (CID 145200362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).