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

C31H35ClN6O2 — CID 166664109

About 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(cyclopenten-1-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-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 166664109) has the molecular formula C31H35ClN6O2 and a molecular weight of 559.11 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(cyclopenten-1-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-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 166664109
• Molecular Formula: C31H35ClN6O2
• Molecular Weight: 559.11 g/mol
• Exact Mass: 558.25
• IUPAC Name: 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• SMILES: Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(C5=CCCC5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
• InChI: InChI=1S/C31H35ClN6O2/c1-36-29(23-8-6-21(17-33)7-9-23)27-28(35-36)30(39)38(20-34-27)19-31(40)12-14-37(15-13-31)18-25-11-10-24(16-26(25)32)22-4-2-3-5-22/h4,6-11,16,20,40H,2-3,5,12-15,17-19,33H2,1H3
• InChIKey: LZNMYOLNAADOCV-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.11
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(cyclopenten-1-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-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 166664109) is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(cyclopenten-1-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-(cyclopenten-1-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-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(C5=CCCC5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1.

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

The InChIKey is LZNMYOLNAADOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O2/c1-36-29(23-8-6-21(17-33)7-9-23)27-28(35-36)30(39)38(20-34-27)19-31(40)12-14-37(15-13-31)18-25-11-10-24(16-26(25)32)22-4-2-3-5-22/h4,6-11,16,20,40H,2-3,5,12-15,17-19,33H2,1H3.

What are the key properties of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(cyclopenten-1-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-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 559.11 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(cyclopenten-1-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 166664109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).