4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol

C₂₇H₂₉F₃N₆O₂ — CID 117084997

About 4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol

4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol (PubChem CID 117084997) has the molecular formula C₂₇H₂₉F₃N₆O₂ and a molecular weight of 526.56 g/mol. Its IUPAC name is 4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol.

Molecular Properties

• Compound Name: 4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
• PubChem CID: 117084997
• Molecular Formula: C₂₇H₂₉F₃N₆O₂
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.23
• IUPAC Name: 4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
• SMILES: Oc1ccc(CCNc2nc(NC3CCC(O)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C27H29F3N6O2/c28-27(29,30)19-5-1-18(2-6-19)15-36-16-32-23-24(31-14-13-17-3-9-21(37)10-4-17)34-26(35-25(23)36)33-20-7-11-22(38)12-8-20/h1-6,9-10,16,20,22,37-38H,7-8,11-15H2,(H2,31,33,34,35)
• InChIKey: CQGJUJMGVYLQBC-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 108.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?

The IUPAC name of 4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol (CID 117084997) is 4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol.

What is the SMILES notation for 4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?

The canonical SMILES for 4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol is Oc1ccc(CCNc2nc(NC3CCC(O)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?

The InChIKey is CQGJUJMGVYLQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c28-27(29,30)19-5-1-18(2-6-19)15-36-16-32-23-24(31-14-13-17-3-9-21(37)10-4-17)34-26(35-25(23)36)33-20-7-11-22(38)12-8-20/h1-6,9-10,16,20,22,37-38H,7-8,11-15H2,(H2,31,33,34,35).

What are the key properties of 4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?

4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol has a molecular weight of 526.56 g/mol, XLogP of 4.97, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 117084997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117084997 — identifiers, structure, computed properties (public domain)

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