[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 N-(2-fluoroethyl)carbamate

C33H34ClFN6O5 — CID 175566804

About [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 N-(2-fluoroethyl)carbamate

[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 N-(2-fluoroethyl)carbamate (PubChem CID 175566804) has the molecular formula C33H34ClFN6O5 and a molecular weight of 649.12 g/mol. Its IUPAC name is [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 N-(2-fluoroethyl)carbamate.

Molecular Properties

• Compound Name: [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 N-(2-fluoroethyl)carbamate
• PubChem CID: 175566804
• Molecular Formula: C33H34ClFN6O5
• Molecular Weight: 649.12 g/mol
• Exact Mass: 648.23
• IUPAC Name: [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 N-(2-fluoroethyl)carbamate
• SMILES: Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(COC(=O)NCCF)cc1
• InChI: InChI=1S/C33H34ClFN6O5/c1-39-30(23-6-4-22(5-7-23)19-46-32(43)36-13-12-35)28-29(38-39)31(42)41(21-37-28)20-33(44)10-14-40(15-11-33)18-25-9-8-24(17-26(25)34)27-3-2-16-45-27/h2-9,16-17,21,44H,10-15,18-20H2,1H3,(H,36,43)
• InChIKey: BJCCCUSGFSUBLY-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 127.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.12
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [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 N-(2-fluoroethyl)carbamate?

The IUPAC name of [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 N-(2-fluoroethyl)carbamate (CID 175566804) is [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 N-(2-fluoroethyl)carbamate.

What is the SMILES notation for [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 N-(2-fluoroethyl)carbamate?

The canonical SMILES for [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 N-(2-fluoroethyl)carbamate is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(COC(=O)NCCF)cc1.

What is the InChIKey of [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 N-(2-fluoroethyl)carbamate?

The InChIKey is BJCCCUSGFSUBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN6O5/c1-39-30(23-6-4-22(5-7-23)19-46-32(43)36-13-12-35)28-29(38-39)31(42)41(21-37-28)20-33(44)10-14-40(15-11-33)18-25-9-8-24(17-26(25)34)27-3-2-16-45-27/h2-9,16-17,21,44H,10-15,18-20H2,1H3,(H,36,43).

What are the key properties of [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 N-(2-fluoroethyl)carbamate?

[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 N-(2-fluoroethyl)carbamate has a molecular weight of 649.12 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [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 N-(2-fluoroethyl)carbamate is sourced from PubChem (CID 175566804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).