1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H19F4N5O — CID 137276292

IUPAC1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC[C@@H](c1ccc(C(F)F)cc1F)n1nc(CF)c2c(=O)[nH]c(N(C)C)nc21
InChIInChI=1S/C18H19F4N5O/c1-4-13(10-6-5-9(15(21)22)7-11(10)20)27-16-14(12(8-19)25-27)17(28)24-18(23-16)26(2)3/h5-7,13,15H,4,8H2,1-3H3,(H,23,24,28)/t13-/m0/s1
InChIKeyRLNWERZEMYNQKX-ZDUSSCGKSA-N
MW397.38 g/mol
LogP3.73
Rot. Bonds6

About 1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137276292) has the molecular formula C18H19F4N5O and a molecular weight of 397.38 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137276292
Molecular FormulaC18H19F4N5O
Molecular Weight397.38 g/mol
Exact Mass397.15
IUPAC Name1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC[C@@H](c1ccc(C(F)F)cc1F)n1nc(CF)c2c(=O)[nH]c(N(C)C)nc21
InChIInChI=1S/C18H19F4N5O/c1-4-13(10-6-5-9(15(21)22)7-11(10)20)27-16-14(12(8-19)25-27)17(28)24-18(23-16)26(2)3/h5-7,13,15H,4,8H2,1-3H3,(H,23,24,28)/t13-/m0/s1
InChIKeyRLNWERZEMYNQKX-ZDUSSCGKSA-N
XLogP3.73
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067434
6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067175
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
1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067206
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-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276301
6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276342
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-[[4-(difluoromethyl)-3-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane
CID 145200362
6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276544

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137276292) is 1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC[C@@H](c1ccc(C(F)F)cc1F)n1nc(CF)c2c(=O)[nH]c(N(C)C)nc21.
What is the InChIKey of 1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is RLNWERZEMYNQKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19F4N5O/c1-4-13(10-6-5-9(15(21)22)7-11(10)20)27-16-14(12(8-19)25-27)17(28)24-18(23-16)26(2)3/h5-7,13,15H,4,8H2,1-3H3,(H,23,24,28)/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 397.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137276292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).