6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H21F4N5O — CID 137067322

IUPAC6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)[C@H](c1ccc(C(F)(F)F)cc1)n1nc(CF)c2c(=O)[nH]c(N(C)C)nc21
InChIInChI=1S/C19H21F4N5O/c1-10(2)15(11-5-7-12(8-6-11)19(21,22)23)28-16-14(13(9-20)26-28)17(29)25-18(24-16)27(3)4/h5-8,10,15H,9H2,1-4H3,(H,24,25,29)/t15-/m1/s1
InChIKeyYBTNUKBIBUOCDV-OAHLLOKOSA-N
MW411.40 g/mol
LogP3.92
Rot. Bonds5

About 6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137067322) has the molecular formula C19H21F4N5O and a molecular weight of 411.40 g/mol. Its IUPAC name is 6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137067322
Molecular FormulaC19H21F4N5O
Molecular Weight411.40 g/mol
Exact Mass411.17
IUPAC Name6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)[C@H](c1ccc(C(F)(F)F)cc1)n1nc(CF)c2c(=O)[nH]c(N(C)C)nc21
InChIInChI=1S/C19H21F4N5O/c1-10(2)15(11-5-7-12(8-6-11)19(21,22)23)28-16-14(13(9-20)26-28)17(29)25-18(24-16)27(3)4/h5-8,10,15H,9H2,1-4H3,(H,24,25,29)/t15-/m1/s1
InChIKeyYBTNUKBIBUOCDV-OAHLLOKOSA-N
XLogP3.92
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137067322) is 6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)[C@H](c1ccc(C(F)(F)F)cc1)n1nc(CF)c2c(=O)[nH]c(N(C)C)nc21.
What is the InChIKey of 6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YBTNUKBIBUOCDV-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21F4N5O/c1-10(2)15(11-5-7-12(8-6-11)19(21,22)23)28-16-14(13(9-20)26-28)17(29)25-18(24-16)27(3)4/h5-8,10,15H,9H2,1-4H3,(H,24,25,29)/t15-/m1/s1.
What are the key properties of 6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 411.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137067322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).