[4-[6-[[1-[[2-chloro-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 N-(2-fluoroethyl)carbamate

C32H33ClFN7O5 — CID 175566866

About [4-[6-[[1-[[2-chloro-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 N-(2-fluoroethyl)carbamate

[4-[6-[[1-[[2-chloro-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 N-(2-fluoroethyl)carbamate (PubChem CID 175566866) has the molecular formula C32H33ClFN7O5 and a molecular weight of 650.11 g/mol. Its IUPAC name is [4-[6-[[1-[[2-chloro-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 N-(2-fluoroethyl)carbamate.

Molecular Properties

• Compound Name: [4-[6-[[1-[[2-chloro-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 N-(2-fluoroethyl)carbamate
• PubChem CID: 175566866
• Molecular Formula: C32H33ClFN7O5
• Molecular Weight: 650.11 g/mol
• Exact Mass: 649.22
• IUPAC Name: [4-[6-[[1-[[2-chloro-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 N-(2-fluoroethyl)carbamate
• SMILES: Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(COC(=O)NCCF)cc1
• InChI: InChI=1S/C32H33ClFN7O5/c1-39-29(22-4-2-21(3-5-22)17-45-31(43)36-11-10-34)27-28(38-39)30(42)41(19-37-27)18-32(44)8-12-40(13-9-32)16-24-7-6-23(14-25(24)33)26-15-35-20-46-26/h2-7,14-15,19-20,44H,8-13,16-18H2,1H3,(H,36,43)
• InChIKey: UAWIPTIDCXTKII-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 140.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.11
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[6-[[1-[[2-chloro-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 N-(2-fluoroethyl)carbamate?

The IUPAC name of [4-[6-[[1-[[2-chloro-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 N-(2-fluoroethyl)carbamate (CID 175566866) is [4-[6-[[1-[[2-chloro-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 N-(2-fluoroethyl)carbamate.

What is the SMILES notation for [4-[6-[[1-[[2-chloro-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 N-(2-fluoroethyl)carbamate?

The canonical SMILES for [4-[6-[[1-[[2-chloro-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 N-(2-fluoroethyl)carbamate is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(COC(=O)NCCF)cc1.

What is the InChIKey of [4-[6-[[1-[[2-chloro-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 N-(2-fluoroethyl)carbamate?

The InChIKey is UAWIPTIDCXTKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN7O5/c1-39-29(22-4-2-21(3-5-22)17-45-31(43)36-11-10-34)27-28(38-39)30(42)41(19-37-27)18-32(44)8-12-40(13-9-32)16-24-7-6-23(14-25(24)33)26-15-35-20-46-26/h2-7,14-15,19-20,44H,8-13,16-18H2,1H3,(H,36,43).

What are the key properties of [4-[6-[[1-[[2-chloro-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 N-(2-fluoroethyl)carbamate?

[4-[6-[[1-[[2-chloro-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 N-(2-fluoroethyl)carbamate has a molecular weight of 650.11 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[[1-[[2-chloro-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 N-(2-fluoroethyl)carbamate is sourced from PubChem (CID 175566866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).