2-[[2-(isoquinolin-1-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol

C24H20F3N7O — CID 117082218

IUPAC2-[[2-(isoquinolin-1-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
SMILESOCCNc1nc(Nc2nccc3ccccc23)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3N7O/c25-24(26,27)17-7-5-15(6-8-17)13-34-14-30-19-21(29-11-12-35)32-23(33-22(19)34)31-20-18-4-2-1-3-16(18)9-10-28-20/h1-10,14,35H,11-13H2,(H2,28,29,31,32,33)
InChIKeyVNLXSRZBDRHLDN-UHFFFAOYSA-N
MW479.47 g/mol
LogP4.59
Rot. Bonds7

About 2-[[2-(isoquinolin-1-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol

2-[[2-(isoquinolin-1-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol (PubChem CID 117082218) has the molecular formula C24H20F3N7O and a molecular weight of 479.47 g/mol. Its IUPAC name is 2-[[2-(isoquinolin-1-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-(isoquinolin-1-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
PubChem CID117082218
Molecular FormulaC24H20F3N7O
Molecular Weight479.47 g/mol
Exact Mass479.17
IUPAC Name2-[[2-(isoquinolin-1-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
SMILESOCCNc1nc(Nc2nccc3ccccc23)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3N7O/c25-24(26,27)17-7-5-15(6-8-17)13-34-14-30-19-21(29-11-12-35)32-23(33-22(19)34)31-20-18-4-2-1-3-16(18)9-10-28-20/h1-10,14,35H,11-13H2,(H2,28,29,31,32,33)
InChIKeyVNLXSRZBDRHLDN-UHFFFAOYSA-N
XLogP4.59
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(isoquinolin-1-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol?
The IUPAC name of 2-[[2-(isoquinolin-1-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol (CID 117082218) is 2-[[2-(isoquinolin-1-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-(isoquinolin-1-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol?
The canonical SMILES for 2-[[2-(isoquinolin-1-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol is OCCNc1nc(Nc2nccc3ccccc23)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[2-(isoquinolin-1-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol?
The InChIKey is VNLXSRZBDRHLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O/c25-24(26,27)17-7-5-15(6-8-17)13-34-14-30-19-21(29-11-12-35)32-23(33-22(19)34)31-20-18-4-2-1-3-16(18)9-10-28-20/h1-10,14,35H,11-13H2,(H2,28,29,31,32,33).
What are the key properties of 2-[[2-(isoquinolin-1-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol?
2-[[2-(isoquinolin-1-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol has a molecular weight of 479.47 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(isoquinolin-1-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol is sourced from PubChem (CID 117082218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).