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

C28H29FN8O2S — CID 166664079

About 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,2,4-thiadiazol-5-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-(1,2,4-thiadiazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 166664079) has the molecular formula C28H29FN8O2S and a molecular weight of 560.66 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,2,4-thiadiazol-5-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-(1,2,4-thiadiazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 166664079
• Molecular Formula: C28H29FN8O2S
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.21
• IUPAC Name: 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,2,4-thiadiazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• SMILES: Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ncns5)cc4F)CC3)cnc2c1-c1ccc(CN)cc1
• InChI: InChI=1S/C28H29FN8O2S/c1-35-25(19-4-2-18(13-30)3-5-19)23-24(34-35)27(38)37(17-32-23)15-28(39)8-10-36(11-9-28)14-21-7-6-20(12-22(21)29)26-31-16-33-40-26/h2-7,12,16-17,39H,8-11,13-15,30H2,1H3
• InChIKey: LTGGVHCGRQLNPH-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 127.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,2,4-thiadiazol-5-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-(1,2,4-thiadiazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 166664079) is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,2,4-thiadiazol-5-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-(1,2,4-thiadiazol-5-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-(1,2,4-thiadiazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ncns5)cc4F)CC3)cnc2c1-c1ccc(CN)cc1.

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

The InChIKey is LTGGVHCGRQLNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O2S/c1-35-25(19-4-2-18(13-30)3-5-19)23-24(34-35)27(38)37(17-32-23)15-28(39)8-10-36(11-9-28)14-21-7-6-20(12-22(21)29)26-31-16-33-40-26/h2-7,12,16-17,39H,8-11,13-15,30H2,1H3.

What are the key properties of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,2,4-thiadiazol-5-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-(1,2,4-thiadiazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 560.66 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,2,4-thiadiazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 166664079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).