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

C30H33Cl2FN6O2S — CID 166652938

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

3-[4-(aminomethyl)phenyl]-6-[[1-[(2-fluoro-4-thiophen-3-ylphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride (PubChem CID 166652938) has the molecular formula C30H33Cl2FN6O2S and a molecular weight of 631.61 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-fluoro-4-thiophen-3-ylphenyl)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-thiophen-3-ylphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
• PubChem CID: 166652938
• Molecular Formula: C30H33Cl2FN6O2S
• Molecular Weight: 631.61 g/mol
• Exact Mass: 630.17
• IUPAC Name: 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-fluoro-4-thiophen-3-ylphenyl)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(-c5ccsc5)cc4F)CC3)cnc2c1-c1ccc(CN)cc1
• InChI: InChI=1S/C30H31FN6O2S.2ClH/c1-35-28(21-4-2-20(15-32)3-5-21)26-27(34-35)29(38)37(19-33-26)18-30(39)9-11-36(12-10-30)16-23-7-6-22(14-25(23)31)24-8-13-40-17-24;;/h2-8,13-14,17,19,39H,9-12,15-16,18,32H2,1H3;2*1H
• InChIKey: IOQWVZWYFWTPMH-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.61
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-fluoro-4-thiophen-3-ylphenyl)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-thiophen-3-ylphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride (CID 166652938) is 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-fluoro-4-thiophen-3-ylphenyl)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-thiophen-3-ylphenyl)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-thiophen-3-ylphenyl)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(-c5ccsc5)cc4F)CC3)cnc2c1-c1ccc(CN)cc1.

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

The InChIKey is IOQWVZWYFWTPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O2S.2ClH/c1-35-28(21-4-2-20(15-32)3-5-21)26-27(34-35)29(38)37(19-33-26)18-30(39)9-11-36(12-10-30)16-23-7-6-22(14-25(23)31)24-8-13-40-17-24;;/h2-8,13-14,17,19,39H,9-12,15-16,18,32H2,1H3;2*1H.

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

3-[4-(aminomethyl)phenyl]-6-[[1-[(2-fluoro-4-thiophen-3-ylphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride has a molecular weight of 631.61 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-fluoro-4-thiophen-3-ylphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride is sourced from PubChem (CID 166652938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).