2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

C31H26F3N7O3 — CID 117085497

IUPAC2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(Nc3nccc4ccccc34)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C31H26F3N7O3/c1-42-23-14-21(15-24(43-2)26(23)44-3)37-28-25-29(41(17-36-25)16-18-8-10-20(11-9-18)31(32,33)34)40-30(39-28)38-27-22-7-5-4-6-19(22)12-13-35-27/h4-15,17H,16H2,1-3H3,(H2,35,37,38,39,40)
InChIKeyRBSXQGHRYSIGAC-UHFFFAOYSA-N
MW601.59 g/mol
LogP6.95
Rot. Bonds9

About 2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (PubChem CID 117085497) has the molecular formula C31H26F3N7O3 and a molecular weight of 601.59 g/mol. Its IUPAC name is 2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.

Molecular Properties

Compound Name2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
PubChem CID117085497
Molecular FormulaC31H26F3N7O3
Molecular Weight601.59 g/mol
Exact Mass601.20
IUPAC Name2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(Nc3nccc4ccccc34)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C31H26F3N7O3/c1-42-23-14-21(15-24(43-2)26(23)44-3)37-28-25-29(41(17-36-25)16-18-8-10-20(11-9-18)31(32,33)34)40-30(39-28)38-27-22-7-5-4-6-19(22)12-13-35-27/h4-15,17H,16H2,1-3H3,(H2,35,37,38,39,40)
InChIKeyRBSXQGHRYSIGAC-UHFFFAOYSA-N
XLogP6.95
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.59
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080130
2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080394
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine
CID 117081798
6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117086459
2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117082595
2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079043
6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079961
2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117089309
2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117091514
9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117082482
9-phenyl-2-N-quinolin-6-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080400
2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117086588

Frequently Asked Questions

What is the IUPAC name of 2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The IUPAC name of 2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (CID 117085497) is 2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.
What is the SMILES notation for 2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The canonical SMILES for 2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is COc1cc(Nc2nc(Nc3nccc4ccccc34)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc(OC)c1OC.
What is the InChIKey of 2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The InChIKey is RBSXQGHRYSIGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N7O3/c1-42-23-14-21(15-24(43-2)26(23)44-3)37-28-25-29(41(17-36-25)16-18-8-10-20(11-9-18)31(32,33)34)40-30(39-28)38-27-22-7-5-4-6-19(22)12-13-35-27/h4-15,17H,16H2,1-3H3,(H2,35,37,38,39,40).
What are the key properties of 2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine has a molecular weight of 601.59 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is sourced from PubChem (CID 117085497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).