6-(dimethylamino)-3-(hydroxymethyl)-1-[2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

C20H30F3N5O2 — CID 138375037

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

6-(dimethylamino)-3-(hydroxymethyl)-1-[2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138375037) has the molecular formula C20H30F3N5O2 and a molecular weight of 429.49 g/mol. Its IUPAC name is 6-(dimethylamino)-3-(hydroxymethyl)-1-[2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(dimethylamino)-3-(hydroxymethyl)-1-[2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 138375037
• Molecular Formula: C20H30F3N5O2
• Molecular Weight: 429.49 g/mol
• Exact Mass: 429.24
• IUPAC Name: 6-(dimethylamino)-3-(hydroxymethyl)-1-[2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
• SMILES: CC(C)C(c1ccc(CC(F)(F)F)cc1)N1NC(CO)C2C(=O)NC(N(C)C)NC21
• InChI: InChI=1S/C20H30F3N5O2/c1-11(2)16(13-7-5-12(6-8-13)9-20(21,22)23)28-17-15(14(10-29)26-28)18(30)25-19(24-17)27(3)4/h5-8,11,14-17,19,24,26,29H,9-10H2,1-4H3,(H,25,30)
• InChIKey: LBEZZCKEWAIERQ-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 79.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.49
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-3-(hydroxymethyl)-1-[2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 6-(dimethylamino)-3-(hydroxymethyl)-1-[2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138375037) is 6-(dimethylamino)-3-(hydroxymethyl)-1-[2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]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-(hydroxymethyl)-1-[2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 6-(dimethylamino)-3-(hydroxymethyl)-1-[2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is CC(C)C(c1ccc(CC(F)(F)F)cc1)N1NC(CO)C2C(=O)NC(N(C)C)NC21.

What is the InChIKey of 6-(dimethylamino)-3-(hydroxymethyl)-1-[2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is LBEZZCKEWAIERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O2/c1-11(2)16(13-7-5-12(6-8-13)9-20(21,22)23)28-17-15(14(10-29)26-28)18(30)25-19(24-17)27(3)4/h5-8,11,14-17,19,24,26,29H,9-10H2,1-4H3,(H,25,30).

What are the key properties of 6-(dimethylamino)-3-(hydroxymethyl)-1-[2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?

6-(dimethylamino)-3-(hydroxymethyl)-1-[2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 429.49 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dimethylamino)-3-(hydroxymethyl)-1-[2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138375037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).