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

C30H31ClN6O3 — CID 166664539

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

3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 166664539) has the molecular formula C30H31ClN6O3 and a molecular weight of 559.07 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-3-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-chloro-4-(furan-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 166664539
• Molecular Formula: C30H31ClN6O3
• Molecular Weight: 559.07 g/mol
• Exact Mass: 558.21
• IUPAC Name: 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• SMILES: Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccoc5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
• InChI: InChI=1S/C30H31ClN6O3/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
• InChIKey: SSKCWBSZFUCNCC-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 115.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.07
LogP ≤ 5	4.20
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-chloro-4-(furan-3-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-chloro-4-(furan-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 166664539) is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-3-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-chloro-4-(furan-3-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-chloro-4-(furan-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccoc5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1.

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

The InChIKey is SSKCWBSZFUCNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O3/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.

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

3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 559.07 g/mol, XLogP of 4.20, 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-chloro-4-(furan-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 166664539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).