6-(dimethylamino)-3-(fluoromethyl)-1-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

C21H34FN5O — CID 138375079

IUPAC6-(dimethylamino)-3-(fluoromethyl)-1-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(C)c1ccc(C(C(C)C)N2NC(CF)C3C(=O)NC(N(C)C)NC32)cc1
InChIInChI=1S/C21H34FN5O/c1-12(2)14-7-9-15(10-8-14)18(13(3)4)27-19-17(16(11-22)25-27)20(28)24-21(23-19)26(5)6/h7-10,12-13,16-19,21,23,25H,11H2,1-6H3,(H,24,28)
InChIKeyMCBLFOKBTBLKAK-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.17
Rot. Bonds6

About 6-(dimethylamino)-3-(fluoromethyl)-1-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

6-(dimethylamino)-3-(fluoromethyl)-1-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138375079) has the molecular formula C21H34FN5O and a molecular weight of 391.54 g/mol. Its IUPAC name is 6-(dimethylamino)-3-(fluoromethyl)-1-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(dimethylamino)-3-(fluoromethyl)-1-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138375079
Molecular FormulaC21H34FN5O
Molecular Weight391.54 g/mol
Exact Mass391.27
IUPAC Name6-(dimethylamino)-3-(fluoromethyl)-1-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(C)c1ccc(C(C(C)C)N2NC(CF)C3C(=O)NC(N(C)C)NC32)cc1
InChIInChI=1S/C21H34FN5O/c1-12(2)14-7-9-15(10-8-14)18(13(3)4)27-19-17(16(11-22)25-27)20(28)24-21(23-19)26(5)6/h7-10,12-13,16-19,21,23,25H,11H2,1-6H3,(H,24,28)
InChIKeyMCBLFOKBTBLKAK-UHFFFAOYSA-N
XLogP2.17
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-(dimethylamino)-3-(fluoromethyl)-1-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-3-(fluoromethyl)-1-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-(dimethylamino)-3-(fluoromethyl)-1-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138375079) is 6-(dimethylamino)-3-(fluoromethyl)-1-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(dimethylamino)-3-(fluoromethyl)-1-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(dimethylamino)-3-(fluoromethyl)-1-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is CC(C)c1ccc(C(C(C)C)N2NC(CF)C3C(=O)NC(N(C)C)NC32)cc1.
What is the InChIKey of 6-(dimethylamino)-3-(fluoromethyl)-1-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is MCBLFOKBTBLKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5O/c1-12(2)14-7-9-15(10-8-14)18(13(3)4)27-19-17(16(11-22)25-27)20(28)24-21(23-19)26(5)6/h7-10,12-13,16-19,21,23,25H,11H2,1-6H3,(H,24,28).
What are the key properties of 6-(dimethylamino)-3-(fluoromethyl)-1-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
6-(dimethylamino)-3-(fluoromethyl)-1-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 391.54 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-3-(fluoromethyl)-1-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138375079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).