2-[1-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydropurin-2-yl]piperidin-2-yl]ethanol

C23H31F3N6O — CID 51049589

IUPAC2-[1-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydropurin-2-yl]piperidin-2-yl]ethanol
SMILESCC(C)N1CNc2c(NCc3cccc(C(F)(F)F)c3)nc(N3CCCCC3CCO)nc21
InChIInChI=1S/C23H31F3N6O/c1-15(2)32-14-28-19-20(27-13-16-6-5-7-17(12-16)23(24,25)26)29-22(30-21(19)32)31-10-4-3-8-18(31)9-11-33/h5-7,12,15,18,28,33H,3-4,8-11,13-14H2,1-2H3,(H,27,29,30)
InChIKeyXJUJTWFSLVMDAU-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.45
Rot. Bonds7

About 2-[1-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydropurin-2-yl]piperidin-2-yl]ethanol

2-[1-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydropurin-2-yl]piperidin-2-yl]ethanol (PubChem CID 51049589) has the molecular formula C23H31F3N6O and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[1-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydropurin-2-yl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydropurin-2-yl]piperidin-2-yl]ethanol
PubChem CID51049589
Molecular FormulaC23H31F3N6O
Molecular Weight464.54 g/mol
Exact Mass464.25
IUPAC Name2-[1-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydropurin-2-yl]piperidin-2-yl]ethanol
SMILESCC(C)N1CNc2c(NCc3cccc(C(F)(F)F)c3)nc(N3CCCCC3CCO)nc21
InChIInChI=1S/C23H31F3N6O/c1-15(2)32-14-28-19-20(27-13-16-6-5-7-17(12-16)23(24,25)26)29-22(30-21(19)32)31-10-4-3-8-18(31)9-11-33/h5-7,12,15,18,28,33H,3-4,8-11,13-14H2,1-2H3,(H,27,29,30)
InChIKeyXJUJTWFSLVMDAU-UHFFFAOYSA-N
XLogP4.45
TPSA76.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydropurin-2-yl]piperidin-2-yl]ethanol?
The IUPAC name of 2-[1-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydropurin-2-yl]piperidin-2-yl]ethanol (CID 51049589) is 2-[1-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydropurin-2-yl]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydropurin-2-yl]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[1-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydropurin-2-yl]piperidin-2-yl]ethanol is CC(C)N1CNc2c(NCc3cccc(C(F)(F)F)c3)nc(N3CCCCC3CCO)nc21.
What is the InChIKey of 2-[1-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydropurin-2-yl]piperidin-2-yl]ethanol?
The InChIKey is XJUJTWFSLVMDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N6O/c1-15(2)32-14-28-19-20(27-13-16-6-5-7-17(12-16)23(24,25)26)29-22(30-21(19)32)31-10-4-3-8-18(31)9-11-33/h5-7,12,15,18,28,33H,3-4,8-11,13-14H2,1-2H3,(H,27,29,30).
What are the key properties of 2-[1-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydropurin-2-yl]piperidin-2-yl]ethanol?
2-[1-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydropurin-2-yl]piperidin-2-yl]ethanol has a molecular weight of 464.54 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydropurin-2-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 51049589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).