2-[3-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclopentyl]-1-[2,4,6-trifluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]propan-2-ol

C48H57F5N12O4 — CID 123759059

About 2-[3-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclopentyl]-1-[2,4,6-trifluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]propan-2-ol

2-[3-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclopentyl]-1-[2,4,6-trifluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]propan-2-ol (PubChem CID 123759059) has the molecular formula C48H57F5N12O4 and a molecular weight of 961.05 g/mol. Its IUPAC name is 2-[3-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclopentyl]-1-[2,4,6-trifluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclopentyl]-1-[2,4,6-trifluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]propan-2-ol
• PubChem CID: 123759059
• Molecular Formula: C48H57F5N12O4
• Molecular Weight: 961.05 g/mol
• Exact Mass: 960.45
• IUPAC Name: 2-[3-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclopentyl]-1-[2,4,6-trifluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]propan-2-ol
• SMILES: CC(C)(O)C1CCC(Nc2ncc3nc(Nc4c(F)cc(F)c(CC(C)(O)C5CCC(Nc6ncc7nc(Nc8c(F)cccc8F)n(C8CCOCC8)c7n6)C5)c4F)n(C4CCOCC4)c3n2)C1
• InChI: InChI=1S/C48H57F5N12O4/c1-47(2,66)25-7-9-27(19-25)56-43-54-24-37-42(63-43)65(30-13-17-69-18-14-30)46(59-37)61-40-35(52)21-34(51)31(38(40)53)22-48(3,67)26-8-10-28(20-26)57-44-55-23-36-41(62-44)64(29-11-15-68-16-12-29)45(58-36)60-39-32(49)5-4-6-33(39)50/h4-6,21,23-30,66-67H,7-20,22H2,1-3H3,(H,58,60)(H,59,61)(H,54,56,63)(H,55,57,62)
• InChIKey: LVEWSFNWXMFZJJ-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 194.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	961.05
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclopentyl]-1-[2,4,6-trifluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]propan-2-ol?

The IUPAC name of 2-[3-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclopentyl]-1-[2,4,6-trifluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]propan-2-ol (CID 123759059) is 2-[3-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclopentyl]-1-[2,4,6-trifluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]propan-2-ol.

What is the SMILES notation for 2-[3-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclopentyl]-1-[2,4,6-trifluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]propan-2-ol?

The canonical SMILES for 2-[3-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclopentyl]-1-[2,4,6-trifluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]propan-2-ol is CC(C)(O)C1CCC(Nc2ncc3nc(Nc4c(F)cc(F)c(CC(C)(O)C5CCC(Nc6ncc7nc(Nc8c(F)cccc8F)n(C8CCOCC8)c7n6)C5)c4F)n(C4CCOCC4)c3n2)C1.

What is the InChIKey of 2-[3-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclopentyl]-1-[2,4,6-trifluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]propan-2-ol?

The InChIKey is LVEWSFNWXMFZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57F5N12O4/c1-47(2,66)25-7-9-27(19-25)56-43-54-24-37-42(63-43)65(30-13-17-69-18-14-30)46(59-37)61-40-35(52)21-34(51)31(38(40)53)22-48(3,67)26-8-10-28(20-26)57-44-55-23-36-41(62-44)64(29-11-15-68-16-12-29)45(58-36)60-39-32(49)5-4-6-33(39)50/h4-6,21,23-30,66-67H,7-20,22H2,1-3H3,(H,58,60)(H,59,61)(H,54,56,63)(H,55,57,62).

What are the key properties of 2-[3-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclopentyl]-1-[2,4,6-trifluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]propan-2-ol?

2-[3-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclopentyl]-1-[2,4,6-trifluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]propan-2-ol has a molecular weight of 961.05 g/mol, XLogP of 8.78, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclopentyl]-1-[2,4,6-trifluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]propan-2-ol is sourced from PubChem (CID 123759059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).