1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol

C19H27N7O — CID 46927356

IUPAC1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
SMILESCc1ccc(N)c(CNc2nc(NCC(C)O)nc3c2ncn3C(C)C)c1
InChIInChI=1S/C19H27N7O/c1-11(2)26-10-23-16-17(21-9-14-7-12(3)5-6-15(14)20)24-19(25-18(16)26)22-8-13(4)27/h5-7,10-11,13,27H,8-9,20H2,1-4H3,(H2,21,22,24,25)
InChIKeyFEILKGWQJSVULK-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.70
Rot. Bonds7

About 1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol

1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol (PubChem CID 46927356) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
PubChem CID46927356
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
SMILESCc1ccc(N)c(CNc2nc(NCC(C)O)nc3c2ncn3C(C)C)c1
InChIInChI=1S/C19H27N7O/c1-11(2)26-10-23-16-17(21-9-14-7-12(3)5-6-15(14)20)24-19(25-18(16)26)22-8-13(4)27/h5-7,10-11,13,27H,8-9,20H2,1-4H3,(H2,21,22,24,25)
InChIKeyFEILKGWQJSVULK-UHFFFAOYSA-N
XLogP2.70
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol with MolForge

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Related Compounds

1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
CID 46926797
4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol
CID 46927425
2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol
CID 66799385
3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
CID 67003162
6-N-[(2-amino-3-chlorophenyl)methyl]-2-N-(2-aminopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 46926963
3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol
CID 67002939
1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol
CID 67003004
3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
CID 161351604
4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol
CID 67002936
6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 143547216
2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 90956369
(2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol
CID 46912951

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol?
The IUPAC name of 1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol (CID 46927356) is 1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol?
The canonical SMILES for 1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol is Cc1ccc(N)c(CNc2nc(NCC(C)O)nc3c2ncn3C(C)C)c1.
What is the InChIKey of 1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol?
The InChIKey is FEILKGWQJSVULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O/c1-11(2)26-10-23-16-17(21-9-14-7-12(3)5-6-15(14)20)24-19(25-18(16)26)22-8-13(4)27/h5-7,10-11,13,27H,8-9,20H2,1-4H3,(H2,21,22,24,25).
What are the key properties of 1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol?
1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol has a molecular weight of 369.47 g/mol, XLogP of 2.70, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 46927356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).