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

C29H25N7O3 — CID 117083626

IUPAC2-N-isoquinolin-1-yl-9-phenyl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H25N7O3/c1-37-22-15-19(16-23(38-2)25(22)39-3)32-27-24-28(36(17-31-24)20-10-5-4-6-11-20)35-29(34-27)33-26-21-12-8-7-9-18(21)13-14-30-26/h4-17H,1-3H3,(H2,30,32,33,34,35)
InChIKeyCFHKLTISMDVCNR-UHFFFAOYSA-N
MW519.57 g/mol
LogP5.88
Rot. Bonds8

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

2-N-isoquinolin-1-yl-9-phenyl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (PubChem CID 117083626) has the molecular formula C29H25N7O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is 2-N-isoquinolin-1-yl-9-phenyl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.

Molecular Properties

Compound Name2-N-isoquinolin-1-yl-9-phenyl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
PubChem CID117083626
Molecular FormulaC29H25N7O3
Molecular Weight519.57 g/mol
Exact Mass519.20
IUPAC Name2-N-isoquinolin-1-yl-9-phenyl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H25N7O3/c1-37-22-15-19(16-23(38-2)25(22)39-3)32-27-24-28(36(17-31-24)20-10-5-4-6-11-20)35-29(34-27)33-26-21-12-8-7-9-18(21)13-14-30-26/h4-17H,1-3H3,(H2,30,32,33,34,35)
InChIKeyCFHKLTISMDVCNR-UHFFFAOYSA-N
XLogP5.88
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-isoquinolin-1-yl-9-phenyl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The IUPAC name of 2-N-isoquinolin-1-yl-9-phenyl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (CID 117083626) is 2-N-isoquinolin-1-yl-9-phenyl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.
What is the SMILES notation for 2-N-isoquinolin-1-yl-9-phenyl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The canonical SMILES for 2-N-isoquinolin-1-yl-9-phenyl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is COc1cc(Nc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-N-isoquinolin-1-yl-9-phenyl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The InChIKey is CFHKLTISMDVCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O3/c1-37-22-15-19(16-23(38-2)25(22)39-3)32-27-24-28(36(17-31-24)20-10-5-4-6-11-20)35-29(34-27)33-26-21-12-8-7-9-18(21)13-14-30-26/h4-17H,1-3H3,(H2,30,32,33,34,35).
What are the key properties of 2-N-isoquinolin-1-yl-9-phenyl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
2-N-isoquinolin-1-yl-9-phenyl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine has a molecular weight of 519.57 g/mol, XLogP of 5.88, 8 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-phenyl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is sourced from PubChem (CID 117083626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).