1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol

C22H24ClN7O — CID 67003004

IUPAC1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol
SMILESCC(O)CNc1nc(NCc2cccc(Cl)c2N)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C22H24ClN7O/c1-14(31)10-26-22-28-20(25-11-16-8-5-9-17(23)18(16)24)19-21(29-22)30(13-27-19)12-15-6-3-2-4-7-15/h2-9,13-14,31H,10-12,24H2,1H3,(H2,25,26,28,29)
InChIKeyNWNAAGQOFVMCRW-UHFFFAOYSA-N
MW437.94 g/mol
LogP3.52
Rot. Bonds8

About 1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol

1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol (PubChem CID 67003004) has the molecular formula C22H24ClN7O and a molecular weight of 437.94 g/mol. Its IUPAC name is 1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol
PubChem CID67003004
Molecular FormulaC22H24ClN7O
Molecular Weight437.94 g/mol
Exact Mass437.17
IUPAC Name1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol
SMILESCC(O)CNc1nc(NCc2cccc(Cl)c2N)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C22H24ClN7O/c1-14(31)10-26-22-28-20(25-11-16-8-5-9-17(23)18(16)24)19-21(29-22)30(13-27-19)12-15-6-3-2-4-7-15/h2-9,13-14,31H,10-12,24H2,1H3,(H2,25,26,28,29)
InChIKeyNWNAAGQOFVMCRW-UHFFFAOYSA-N
XLogP3.52
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol?
The IUPAC name of 1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol (CID 67003004) is 1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol?
The canonical SMILES for 1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol is CC(O)CNc1nc(NCc2cccc(Cl)c2N)c2ncn(Cc3ccccc3)c2n1.
What is the InChIKey of 1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol?
The InChIKey is NWNAAGQOFVMCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O/c1-14(31)10-26-22-28-20(25-11-16-8-5-9-17(23)18(16)24)19-21(29-22)30(13-27-19)12-15-6-3-2-4-7-15/h2-9,13-14,31H,10-12,24H2,1H3,(H2,25,26,28,29).
What are the key properties of 1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol?
1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol has a molecular weight of 437.94 g/mol, XLogP of 3.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 67003004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).