[4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone

C26H26ClFN6O2 — CID 88536215

About [4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone

[4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 88536215) has the molecular formula C26H26ClFN6O2 and a molecular weight of 508.99 g/mol. Its IUPAC name is [4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 88536215
• Molecular Formula: C26H26ClFN6O2
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.18
• IUPAC Name: [4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone
• SMILES: COc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccc(C(=O)N2CCCC2)c(F)c1
• InChI: InChI=1S/C26H26ClFN6O2/c1-14-19(27)11-18(15(2)33-25-22-24(30-12-29-22)31-13-32-25)23(36-3)21(14)16-6-7-17(20(28)10-16)26(35)34-8-4-5-9-34/h6-7,10-13,15H,4-5,8-9H2,1-3H3,(H2,29,30,31,32,33)
• InChIKey: XLCCJCNZYIBQRR-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone (CID 88536215) is [4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone is COc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccc(C(=O)N2CCCC2)c(F)c1.

What is the InChIKey of [4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone?

The InChIKey is XLCCJCNZYIBQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O2/c1-14-19(27)11-18(15(2)33-25-22-24(30-12-29-22)31-13-32-25)23(36-3)21(14)16-6-7-17(20(28)10-16)26(35)34-8-4-5-9-34/h6-7,10-13,15H,4-5,8-9H2,1-3H3,(H2,29,30,31,32,33).

What are the key properties of [4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone?

[4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 508.99 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 88536215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).