N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide

C30H30FN7O4 — CID 166664072

About N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-5-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-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide (PubChem CID 166664072) has the molecular formula C30H30FN7O4 and a molecular weight of 571.61 g/mol. Its IUPAC name is N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-5-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-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide
• PubChem CID: 166664072
• Molecular Formula: C30H30FN7O4
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.23
• IUPAC Name: N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-5-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(-c5cnco5)cc4F)CC3)cnc2c1-c1ccc(CNC=O)cc1
• InChI: InChI=1S/C30H30FN7O4/c1-36-28(21-4-2-20(3-5-21)13-32-18-39)26-27(35-36)29(40)38(17-34-26)16-30(41)8-10-37(11-9-30)15-23-7-6-22(12-24(23)31)25-14-33-19-42-25/h2-7,12,14,17-19,41H,8-11,13,15-16H2,1H3,(H,32,39)
• InChIKey: WRTZFDLJUOBSSB-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 131.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-fluoro-4-(1,3-oxazol-5-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-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide (CID 166664072) is N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-5-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-fluoro-4-(1,3-oxazol-5-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-fluoro-4-(1,3-oxazol-5-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(-c5cnco5)cc4F)CC3)cnc2c1-c1ccc(CNC=O)cc1.

What is the InChIKey of N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide?

The InChIKey is WRTZFDLJUOBSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O4/c1-36-28(21-4-2-20(3-5-21)13-32-18-39)26-27(35-36)29(40)38(17-34-26)16-30(41)8-10-37(11-9-30)15-23-7-6-22(12-24(23)31)25-14-33-19-42-25/h2-7,12,14,17-19,41H,8-11,13,15-16H2,1H3,(H,32,39).

What are the key properties of N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-5-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-fluoro-4-(1,3-oxazol-5-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 571.61 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-5-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 166664072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).