3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol

C20H29N7O — CID 67002939

IUPAC3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol
SMILESCCC(Nc1nc(NCc2cc(C)ccc2N)c2ncn(C)c2n1)C(C)(C)O
InChIInChI=1S/C20H29N7O/c1-6-15(20(3,4)28)24-19-25-17(16-18(26-19)27(5)11-23-16)22-10-13-9-12(2)7-8-14(13)21/h7-9,11,15,28H,6,10,21H2,1-5H3,(H2,22,24,25,26)
InChIKeyWKOAESIQWWJQRE-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.83
Rot. Bonds7

About 3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol

3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol (PubChem CID 67002939) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol.

Molecular Properties

Compound Name3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol
PubChem CID67002939
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol
SMILESCCC(Nc1nc(NCc2cc(C)ccc2N)c2ncn(C)c2n1)C(C)(C)O
InChIInChI=1S/C20H29N7O/c1-6-15(20(3,4)28)24-19-25-17(16-18(26-19)27(5)11-23-16)22-10-13-9-12(2)7-8-14(13)21/h7-9,11,15,28H,6,10,21H2,1-5H3,(H2,22,24,25,26)
InChIKeyWKOAESIQWWJQRE-UHFFFAOYSA-N
XLogP2.83
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol?
The IUPAC name of 3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol (CID 67002939) is 3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol.
What is the SMILES notation for 3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol?
The canonical SMILES for 3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol is CCC(Nc1nc(NCc2cc(C)ccc2N)c2ncn(C)c2n1)C(C)(C)O.
What is the InChIKey of 3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol?
The InChIKey is WKOAESIQWWJQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O/c1-6-15(20(3,4)28)24-19-25-17(16-18(26-19)27(5)11-23-16)22-10-13-9-12(2)7-8-14(13)21/h7-9,11,15,28H,6,10,21H2,1-5H3,(H2,22,24,25,26).
What are the key properties of 3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol?
3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol has a molecular weight of 383.50 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol is sourced from PubChem (CID 67002939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).