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

C18H25N7O — CID 46926797

IUPAC1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
SMILESCC(O)CNc1nc(NCc2ccccc2N)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H25N7O/c1-11(2)25-10-22-15-16(20-9-13-6-4-5-7-14(13)19)23-18(24-17(15)25)21-8-12(3)26/h4-7,10-12,26H,8-9,19H2,1-3H3,(H2,20,21,23,24)
InChIKeyNOAVCBPDOBERJL-UHFFFAOYSA-N
MW355.45 g/mol
LogP2.39
Rot. Bonds7

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

1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol (PubChem CID 46926797) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
PubChem CID46926797
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
SMILESCC(O)CNc1nc(NCc2ccccc2N)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H25N7O/c1-11(2)25-10-22-15-16(20-9-13-6-4-5-7-14(13)19)23-18(24-17(15)25)21-8-12(3)26/h4-7,10-12,26H,8-9,19H2,1-3H3,(H2,20,21,23,24)
InChIKeyNOAVCBPDOBERJL-UHFFFAOYSA-N
XLogP2.39
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 52.39
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 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol?
The IUPAC name of 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol (CID 46926797) is 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol?
The canonical SMILES for 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol is CC(O)CNc1nc(NCc2ccccc2N)c2ncn(C(C)C)c2n1.
What is the InChIKey of 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol?
The InChIKey is NOAVCBPDOBERJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O/c1-11(2)25-10-22-15-16(20-9-13-6-4-5-7-14(13)19)23-18(24-17(15)25)21-8-12(3)26/h4-7,10-12,26H,8-9,19H2,1-3H3,(H2,20,21,23,24).
What are the key properties of 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol?
1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol has a molecular weight of 355.45 g/mol, XLogP of 2.39, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 46926797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).