1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

C20H28F3N5O2 — CID 138375175

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

1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138375175) has the molecular formula C20H28F3N5O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 138375175
• Molecular Formula: C20H28F3N5O2
• Molecular Weight: 427.47 g/mol
• Exact Mass: 427.22
• IUPAC Name: 1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
• SMILES: CN(C)C1NC(=O)C2C(CO)NN(C(c3ccc(C(C)(F)F)cc3F)C3CC3)C2N1
• InChI: InChI=1S/C20H28F3N5O2/c1-20(22,23)11-6-7-12(13(21)8-11)16(10-4-5-10)28-17-15(14(9-29)26-28)18(30)25-19(24-17)27(2)3/h6-8,10,14-17,19,24,26,29H,4-5,9H2,1-3H3,(H,25,30)
• InChIKey: NRGDHDUPVWXROF-UHFFFAOYSA-N
• XLogP: 1.08
• 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	427.47
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138375175) is 1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is CN(C)C1NC(=O)C2C(CO)NN(C(c3ccc(C(C)(F)F)cc3F)C3CC3)C2N1.

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

The InChIKey is NRGDHDUPVWXROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O2/c1-20(22,23)11-6-7-12(13(21)8-11)16(10-4-5-10)28-17-15(14(9-29)26-28)18(30)25-19(24-17)27(2)3/h6-8,10,14-17,19,24,26,29H,4-5,9H2,1-3H3,(H,25,30).

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

1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 427.47 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138375175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).