1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-3-methylbut-1-enyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H23F4N5O — CID 155149791

IUPAC1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-3-methylbut-1-enyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)C=C(c1ccc(C(C)(F)F)c(F)c1)n1nc(CF)c2c(=O)[nH]c(N(C)C)nc21
InChIInChI=1S/C21H23F4N5O/c1-11(2)8-16(12-6-7-13(14(23)9-12)21(3,24)25)30-18-17(15(10-22)28-30)19(31)27-20(26-18)29(4)5/h6-9,11H,10H2,1-5H3,(H,26,27,31)
InChIKeyDRKPXWHZNGEGEA-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.45
Rot. Bonds6

About 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-3-methylbut-1-enyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-3-methylbut-1-enyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 155149791) has the molecular formula C21H23F4N5O and a molecular weight of 437.44 g/mol. Its IUPAC name is 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-3-methylbut-1-enyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-3-methylbut-1-enyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID155149791
Molecular FormulaC21H23F4N5O
Molecular Weight437.44 g/mol
Exact Mass437.18
IUPAC Name1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-3-methylbut-1-enyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)C=C(c1ccc(C(C)(F)F)c(F)c1)n1nc(CF)c2c(=O)[nH]c(N(C)C)nc21
InChIInChI=1S/C21H23F4N5O/c1-11(2)8-16(12-6-7-13(14(23)9-12)21(3,24)25)30-18-17(15(10-22)28-30)19(31)27-20(26-18)29(4)5/h6-9,11H,10H2,1-5H3,(H,26,27,31)
InChIKeyDRKPXWHZNGEGEA-UHFFFAOYSA-N
XLogP4.45
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-3-methylbut-1-enyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-3-methylbut-1-enyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 155149791) is 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-3-methylbut-1-enyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-3-methylbut-1-enyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-3-methylbut-1-enyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)C=C(c1ccc(C(C)(F)F)c(F)c1)n1nc(CF)c2c(=O)[nH]c(N(C)C)nc21.
What is the InChIKey of 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-3-methylbut-1-enyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DRKPXWHZNGEGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N5O/c1-11(2)8-16(12-6-7-13(14(23)9-12)21(3,24)25)30-18-17(15(10-22)28-30)19(31)27-20(26-18)29(4)5/h6-9,11H,10H2,1-5H3,(H,26,27,31).
What are the key properties of 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-3-methylbut-1-enyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-3-methylbut-1-enyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 437.44 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-3-methylbut-1-enyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 155149791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).