2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane

C28H42N8 — CID 142220807

IUPAC2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane
SMILESCC.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NCCCN)nc21.CCN
InChIInChI=1S/C24H29N7.C2H7N.C2H6/c1-17(2)31-16-28-21-22(29-24(30-23(21)31)26-14-6-13-25)27-15-18-9-11-20(12-10-18)19-7-4-3-5-8-19;1-2-3;1-2/h3-5,7-12,16-17H,6,13-15,25H2,1-2H3,(H2,26,27,29,30);2-3H2,1H3;1-2H3
InChIKeyIJQWPCPCDVGFHP-UHFFFAOYSA-N
MW490.70 g/mol
LogP5.44
Rot. Bonds9

About 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane

2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane (PubChem CID 142220807) has the molecular formula C28H42N8 and a molecular weight of 490.70 g/mol. Its IUPAC name is 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane.

Molecular Properties

Compound Name2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane
PubChem CID142220807
Molecular FormulaC28H42N8
Molecular Weight490.70 g/mol
Exact Mass490.35
IUPAC Name2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane
SMILESCC.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NCCCN)nc21.CCN
InChIInChI=1S/C24H29N7.C2H7N.C2H6/c1-17(2)31-16-28-21-22(29-24(30-23(21)31)26-14-6-13-25)27-15-18-9-11-20(12-10-18)19-7-4-3-5-8-19;1-2-3;1-2/h3-5,7-12,16-17H,6,13-15,25H2,1-2H3,(H2,26,27,29,30);2-3H2,1H3;1-2H3
InChIKeyIJQWPCPCDVGFHP-UHFFFAOYSA-N
XLogP5.44
TPSA119.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.70
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609889
2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
CID 70219818
6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
CID 11144193
6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 143547216
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 142220788
6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220599
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
CID 117080713
(2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol
CID 46912867
1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
CID 118590041
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane
CID 164926363

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane?
The IUPAC name of 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane (CID 142220807) is 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane.
What is the SMILES notation for 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane?
The canonical SMILES for 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane is CC.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NCCCN)nc21.CCN.
What is the InChIKey of 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane?
The InChIKey is IJQWPCPCDVGFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7.C2H7N.C2H6/c1-17(2)31-16-28-21-22(29-24(30-23(21)31)26-14-6-13-25)27-15-18-9-11-20(12-10-18)19-7-4-3-5-8-19;1-2-3;1-2/h3-5,7-12,16-17H,6,13-15,25H2,1-2H3,(H2,26,27,29,30);2-3H2,1H3;1-2H3.
What are the key properties of 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane?
2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane has a molecular weight of 490.70 g/mol, XLogP of 5.44, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane is sourced from PubChem (CID 142220807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).