7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane

C32H48N4 — CID 145103575

IUPAC7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane
SMILESCC.CC.CCCC(C)C(CC)c1ccccc1N1c2nc(-c3ccccc3C)ncc2N(C)C1C
InChIInChI=1S/C28H36N4.2C2H6/c1-7-13-19(3)22(8-2)24-16-11-12-17-25(24)32-21(5)31(6)26-18-29-27(30-28(26)32)23-15-10-9-14-20(23)4;2*1-2/h9-12,14-19,21-22H,7-8,13H2,1-6H3;2*1-2H3
InChIKeyYTGITMKMRBHPRK-UHFFFAOYSA-N
MW488.76 g/mol
LogP9.37
Rot. Bonds7

About 7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane

7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane (PubChem CID 145103575) has the molecular formula C32H48N4 and a molecular weight of 488.76 g/mol. Its IUPAC name is 7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane.

Molecular Properties

Compound Name7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane
PubChem CID145103575
Molecular FormulaC32H48N4
Molecular Weight488.76 g/mol
Exact Mass488.39
IUPAC Name7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane
SMILESCC.CC.CCCC(C)C(CC)c1ccccc1N1c2nc(-c3ccccc3C)ncc2N(C)C1C
InChIInChI=1S/C28H36N4.2C2H6/c1-7-13-19(3)22(8-2)24-16-11-12-17-25(24)32-21(5)31(6)26-18-29-27(30-28(26)32)23-15-10-9-14-20(23)4;2*1-2/h9-12,14-19,21-22H,7-8,13H2,1-6H3;2*1-2H3
InChIKeyYTGITMKMRBHPRK-UHFFFAOYSA-N
XLogP9.37
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.76
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-methyl-9-(2-methylphenyl)-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 123154019
3,28-dimethyl-17-methylidene-7-(2-methylphenyl)-3,6,8,10,25,28-hexazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene
CID 129013989
2-[2,6-di(propan-2-yl)phenyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;4-[2,6-di(propan-2-yl)phenyl]-8-methyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;2-[3,5-di(propan-2-yl)-4-pyridinyl]-11-methyl-10,10a-dihydropurino[7,8-a]indole;11-methyl-2-(2-methylphenyl)-10,10a-dihydropurino[7,8-a]indole
CID 157133385
3,28-dimethyl-17-methylidene-6-(2-methylphenyl)-3,5,7,10,25,28-hexazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene
CID 129013986
4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene
CID 123219390
(2S)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine
CID 118083763
2-[2,6-di(propan-2-yl)phenyl]-5-methyl-5a,6-dihydropurino[9,8-a]indole;5-methyl-2-(2-methylphenyl)-5a,6-dihydropurino[9,8-a]indole;11-pyridin-3-yl-10,10a-dihydropurino[7,8-a]indole;11-pyridin-4-yl-10,10a-dihydropurino[7,8-a]indole;11-thiophen-2-yl-10,10a-dihydropurino[7,8-a]indole
CID 158102445
3-methyl-2-(2-methylphenyl)hexan-1-amine
CID 107886318
1-methyl-2-(2-pentan-2-ylphenyl)benzene
CID 156706346
5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium
CID 123696714
7-methyl-2-(2-propan-2-ylphenyl)-8,9-dihydropurine-8-carbaldehyde
CID 174913402
3-[(2S)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methylisoquinoline
CID 140917878

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane?
The IUPAC name of 7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane (CID 145103575) is 7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane.
What is the SMILES notation for 7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane?
The canonical SMILES for 7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane is CC.CC.CCCC(C)C(CC)c1ccccc1N1c2nc(-c3ccccc3C)ncc2N(C)C1C.
What is the InChIKey of 7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane?
The InChIKey is YTGITMKMRBHPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4.2C2H6/c1-7-13-19(3)22(8-2)24-16-11-12-17-25(24)32-21(5)31(6)26-18-29-27(30-28(26)32)23-15-10-9-14-20(23)4;2*1-2/h9-12,14-19,21-22H,7-8,13H2,1-6H3;2*1-2H3.
What are the key properties of 7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane?
7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane has a molecular weight of 488.76 g/mol, XLogP of 9.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane is sourced from PubChem (CID 145103575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).