3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride

C29H32Cl2FN7O3 — CID 175113643

About 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride

3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride (PubChem CID 175113643) has the molecular formula C29H32Cl2FN7O3 and a molecular weight of 616.53 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride.

Molecular Properties

• Compound Name: 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
• PubChem CID: 175113643
• Molecular Formula: C29H32Cl2FN7O3
• Molecular Weight: 616.53 g/mol
• Exact Mass: 615.19
• IUPAC Name: 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
• SMILES: Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4F)CC3)cnc2c1-c1ccc(CN)cc1
• InChI: InChI=1S/C29H30FN7O3.2ClH/c1-35-27(20-4-2-19(13-31)3-5-20)25-26(34-35)28(38)37(17-33-25)16-29(39)8-10-36(11-9-29)15-22-7-6-21(12-23(22)30)24-14-32-18-40-24;;/h2-7,12,14,17-18,39H,8-11,13,15-16,31H2,1H3;2*1H
• InChIKey: VDPSZGVTHIEQQW-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.53
LogP ≤ 5	3.92
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-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride?

The IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride (CID 175113643) is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride.

What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride?

The canonical SMILES for 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride is Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4F)CC3)cnc2c1-c1ccc(CN)cc1.

What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride?

The InChIKey is VDPSZGVTHIEQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O3.2ClH/c1-35-27(20-4-2-19(13-31)3-5-20)25-26(34-35)28(38)37(17-33-25)16-29(39)8-10-36(11-9-29)15-22-7-6-21(12-23(22)30)24-14-32-18-40-24;;/h2-7,12,14,17-18,39H,8-11,13,15-16,31H2,1H3;2*1H.

What are the key properties of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride?

3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride has a molecular weight of 616.53 g/mol, XLogP of 3.92, 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-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride is sourced from PubChem (CID 175113643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).