N-[[4-[6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide

C31H31ClN6O4 — CID 166664292

About N-[[4-[6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide

N-[[4-[6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide (PubChem CID 166664292) has the molecular formula C31H31ClN6O4 and a molecular weight of 587.08 g/mol. Its IUPAC name is N-[[4-[6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide.

Molecular Properties

• Compound Name: N-[[4-[6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide
• PubChem CID: 166664292
• Molecular Formula: C31H31ClN6O4
• Molecular Weight: 587.08 g/mol
• Exact Mass: 586.21
• IUPAC Name: N-[[4-[6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide
• SMILES: Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(CNC=O)cc1
• InChI: InChI=1S/C31H31ClN6O4/c1-36-29(22-6-4-21(5-7-22)16-33-20-39)27-28(35-36)30(40)38(19-34-27)18-31(41)10-12-37(13-11-31)17-24-9-8-23(15-25(24)32)26-3-2-14-42-26/h2-9,14-15,19-20,41H,10-13,16-18H2,1H3,(H,33,39)
• InChIKey: NBSWPCOVWWWQAK-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 118.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.08
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide?

The IUPAC name of N-[[4-[6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide (CID 166664292) is N-[[4-[6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide.

What is the SMILES notation for N-[[4-[6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide?

The canonical SMILES for N-[[4-[6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(CNC=O)cc1.

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

The InChIKey is NBSWPCOVWWWQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O4/c1-36-29(22-6-4-21(5-7-22)16-33-20-39)27-28(35-36)30(40)38(19-34-27)18-31(41)10-12-37(13-11-31)17-24-9-8-23(15-25(24)32)26-3-2-14-42-26/h2-9,14-15,19-20,41H,10-13,16-18H2,1H3,(H,33,39).

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

N-[[4-[6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide has a molecular weight of 587.08 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide is sourced from PubChem (CID 166664292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).