3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol

C19H27N7O2 — CID 67003069

IUPAC3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2cc(OC)ccc2N)c2ncn(C)c2n1)C(C)O
InChIInChI=1S/C19H27N7O2/c1-5-15(11(2)27)23-19-24-17(16-18(25-19)26(3)10-22-16)21-9-12-8-13(28-4)6-7-14(12)20/h6-8,10-11,15,27H,5,9,20H2,1-4H3,(H2,21,23,24,25)
InChIKeyLJEJWLSUFUWARI-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.14
Rot. Bonds8

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

3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol (PubChem CID 67003069) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol.

Molecular Properties

Compound Name3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol
PubChem CID67003069
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Name3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2cc(OC)ccc2N)c2ncn(C)c2n1)C(C)O
InChIInChI=1S/C19H27N7O2/c1-5-15(11(2)27)23-19-24-17(16-18(25-19)26(3)10-22-16)21-9-12-8-13(28-4)6-7-14(12)20/h6-8,10-11,15,27H,5,9,20H2,1-4H3,(H2,21,23,24,25)
InChIKeyLJEJWLSUFUWARI-UHFFFAOYSA-N
XLogP2.14
TPSA123.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol?
The IUPAC name of 3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol (CID 67003069) is 3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol.
What is the SMILES notation for 3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol?
The canonical SMILES for 3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol is CCC(Nc1nc(NCc2cc(OC)ccc2N)c2ncn(C)c2n1)C(C)O.
What is the InChIKey of 3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol?
The InChIKey is LJEJWLSUFUWARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2/c1-5-15(11(2)27)23-19-24-17(16-18(25-19)26(3)10-22-16)21-9-12-8-13(28-4)6-7-14(12)20/h6-8,10-11,15,27H,5,9,20H2,1-4H3,(H2,21,23,24,25).
What are the key properties of 3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol?
3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol has a molecular weight of 385.47 g/mol, XLogP of 2.14, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol is sourced from PubChem (CID 67003069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).