4-[2-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol

C30H29F3N8O — CID 117091628

IUPAC4-[2-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H29F3N8O/c31-30(32,33)23-8-4-22(5-9-23)19-41-20-36-26-27(35-14-12-21-6-10-24(42)11-7-21)37-29(38-28(26)41)40-17-15-39(16-18-40)25-3-1-2-13-34-25/h1-11,13,20,42H,12,14-19H2,(H,35,37,38)
InChIKeyGZSAXRXBCBVJAI-UHFFFAOYSA-N
MW574.61 g/mol
LogP4.98
Rot. Bonds8

About 4-[2-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol

4-[2-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol (PubChem CID 117091628) has the molecular formula C30H29F3N8O and a molecular weight of 574.61 g/mol. Its IUPAC name is 4-[2-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
PubChem CID117091628
Molecular FormulaC30H29F3N8O
Molecular Weight574.61 g/mol
Exact Mass574.24
IUPAC Name4-[2-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H29F3N8O/c31-30(32,33)23-8-4-22(5-9-23)19-41-20-36-26-27(35-14-12-21-6-10-24(42)11-7-21)37-29(38-28(26)41)40-17-15-39(16-18-40)25-3-1-2-13-34-25/h1-11,13,20,42H,12,14-19H2,(H,35,37,38)
InChIKeyGZSAXRXBCBVJAI-UHFFFAOYSA-N
XLogP4.98
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.61
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol (CID 117091628) is 4-[2-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol is Oc1ccc(CCNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[2-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The InChIKey is GZSAXRXBCBVJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O/c31-30(32,33)23-8-4-22(5-9-23)19-41-20-36-26-27(35-14-12-21-6-10-24(42)11-7-21)37-29(38-28(26)41)40-17-15-39(16-18-40)25-3-1-2-13-34-25/h1-11,13,20,42H,12,14-19H2,(H,35,37,38).
What are the key properties of 4-[2-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
4-[2-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol has a molecular weight of 574.61 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 117091628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).