6-(3,4-dimethoxyphenyl)-8-[6-(3,4-dimethoxyphenyl)-9-propan-2-ylpurin-8-yl]-9-propan-2-ylpurine

C32H34N8O4 — CID 25140697

IUPAC6-(3,4-dimethoxyphenyl)-8-[6-(3,4-dimethoxyphenyl)-9-propan-2-ylpurin-8-yl]-9-propan-2-ylpurine
SMILESCOc1ccc(-c2ncnc3c2nc(-c2nc4c(-c5ccc(OC)c(OC)c5)ncnc4n2C(C)C)n3C(C)C)cc1OC
InChIInChI=1S/C32H34N8O4/c1-17(2)39-29-27(25(33-15-35-29)19-9-11-21(41-5)23(13-19)43-7)37-31(39)32-38-28-26(34-16-36-30(28)40(32)18(3)4)20-10-12-22(42-6)24(14-20)44-8/h9-18H,1-8H3
InChIKeyKTRMSXAUGQQYON-UHFFFAOYSA-N
MW594.68 g/mol
LogP6.16
Rot. Bonds9

About 6-(3,4-dimethoxyphenyl)-8-[6-(3,4-dimethoxyphenyl)-9-propan-2-ylpurin-8-yl]-9-propan-2-ylpurine

6-(3,4-dimethoxyphenyl)-8-[6-(3,4-dimethoxyphenyl)-9-propan-2-ylpurin-8-yl]-9-propan-2-ylpurine (PubChem CID 25140697) has the molecular formula C32H34N8O4 and a molecular weight of 594.68 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-8-[6-(3,4-dimethoxyphenyl)-9-propan-2-ylpurin-8-yl]-9-propan-2-ylpurine.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-8-[6-(3,4-dimethoxyphenyl)-9-propan-2-ylpurin-8-yl]-9-propan-2-ylpurine
PubChem CID25140697
Molecular FormulaC32H34N8O4
Molecular Weight594.68 g/mol
Exact Mass594.27
IUPAC Name6-(3,4-dimethoxyphenyl)-8-[6-(3,4-dimethoxyphenyl)-9-propan-2-ylpurin-8-yl]-9-propan-2-ylpurine
SMILESCOc1ccc(-c2ncnc3c2nc(-c2nc4c(-c5ccc(OC)c(OC)c5)ncnc4n2C(C)C)n3C(C)C)cc1OC
InChIInChI=1S/C32H34N8O4/c1-17(2)39-29-27(25(33-15-35-29)19-9-11-21(41-5)23(13-19)43-7)37-31(39)32-38-28-26(34-16-36-30(28)40(32)18(3)4)20-10-12-22(42-6)24(14-20)44-8/h9-18H,1-8H3
InChIKeyKTRMSXAUGQQYON-UHFFFAOYSA-N
XLogP6.16
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

8-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-9-propan-2-ylpurine
CID 25138818
4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 101071642
6-(3-fluoro-4-methoxyphenyl)-2,8-bis(4-methoxyphenyl)-9-propan-2-ylpurine
CID 25140273
8,9-bis(3,4-dimethoxyphenyl)purin-6-amine
CID 25140418
3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole
CID 113301041
4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylic acid
CID 82306772
(2R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol
CID 24905334
4-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine
CID 63867126
4-(3,4-dimethoxyphenyl)-2-propan-2-ylimidazole-1,5-diamine
CID 62506121
4-(4-methoxy-3-propan-2-ylphenyl)-6-methylpyrimidin-5-amine
CID 82483013
9-(3,4-dimethoxyphenyl)-N,N,8-tris(4-methoxyphenyl)purin-6-amine
CID 25138816
4-(3,4-dimethoxyphenyl)-1,6-dimethylpyrazolo[3,4-d]pyrimidine
CID 121494736

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-8-[6-(3,4-dimethoxyphenyl)-9-propan-2-ylpurin-8-yl]-9-propan-2-ylpurine?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-8-[6-(3,4-dimethoxyphenyl)-9-propan-2-ylpurin-8-yl]-9-propan-2-ylpurine (CID 25140697) is 6-(3,4-dimethoxyphenyl)-8-[6-(3,4-dimethoxyphenyl)-9-propan-2-ylpurin-8-yl]-9-propan-2-ylpurine.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-8-[6-(3,4-dimethoxyphenyl)-9-propan-2-ylpurin-8-yl]-9-propan-2-ylpurine?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-8-[6-(3,4-dimethoxyphenyl)-9-propan-2-ylpurin-8-yl]-9-propan-2-ylpurine is COc1ccc(-c2ncnc3c2nc(-c2nc4c(-c5ccc(OC)c(OC)c5)ncnc4n2C(C)C)n3C(C)C)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-8-[6-(3,4-dimethoxyphenyl)-9-propan-2-ylpurin-8-yl]-9-propan-2-ylpurine?
The InChIKey is KTRMSXAUGQQYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O4/c1-17(2)39-29-27(25(33-15-35-29)19-9-11-21(41-5)23(13-19)43-7)37-31(39)32-38-28-26(34-16-36-30(28)40(32)18(3)4)20-10-12-22(42-6)24(14-20)44-8/h9-18H,1-8H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-8-[6-(3,4-dimethoxyphenyl)-9-propan-2-ylpurin-8-yl]-9-propan-2-ylpurine?
6-(3,4-dimethoxyphenyl)-8-[6-(3,4-dimethoxyphenyl)-9-propan-2-ylpurin-8-yl]-9-propan-2-ylpurine has a molecular weight of 594.68 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-8-[6-(3,4-dimethoxyphenyl)-9-propan-2-ylpurin-8-yl]-9-propan-2-ylpurine is sourced from PubChem (CID 25140697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).