3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

C30H33FN8O2 — CID 163799734

About 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 163799734) has the molecular formula C30H33FN8O2 and a molecular weight of 556.65 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 163799734
• Molecular Formula: C30H33FN8O2
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.27
• IUPAC Name: 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• SMILES: Cn1ccnc1-c1ccc(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c(F)c1
• InChI: InChI=1S/C30H33FN8O2/c1-36-14-11-33-28(36)22-7-8-23(24(31)15-22)17-38-12-9-30(41,10-13-38)18-39-19-34-25-26(29(39)40)35-37(2)27(25)21-5-3-20(16-32)4-6-21/h3-8,11,14-15,19,41H,9-10,12-13,16-18,32H2,1-2H3
• InChIKey: NDXXTFLDTGQPMC-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 120.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 163799734) is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is Cn1ccnc1-c1ccc(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c(F)c1.

What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

The InChIKey is NDXXTFLDTGQPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O2/c1-36-14-11-33-28(36)22-7-8-23(24(31)15-22)17-38-12-9-30(41,10-13-38)18-39-19-34-25-26(29(39)40)35-37(2)27(25)21-5-3-20(16-32)4-6-21/h3-8,11,14-15,19,41H,9-10,12-13,16-18,32H2,1-2H3.

What are the key properties of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 556.65 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 163799734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).