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

C25H31N7O2 — CID 67003057

IUPAC3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2cccc(OC)c2N)c2ncn(Cc3ccccc3)c2n1)C(C)O
InChIInChI=1S/C25H31N7O2/c1-4-19(16(2)33)29-25-30-23(27-13-18-11-8-12-20(34-3)21(18)26)22-24(31-25)32(15-28-22)14-17-9-6-5-7-10-17/h5-12,15-16,19,33H,4,13-14,26H2,1-3H3,(H2,27,29,30,31)
InChIKeyPSFNZEGONFEPIU-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.65
Rot. Bonds10

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

3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol (PubChem CID 67003057) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol.

Molecular Properties

Compound Name3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol
PubChem CID67003057
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2cccc(OC)c2N)c2ncn(Cc3ccccc3)c2n1)C(C)O
InChIInChI=1S/C25H31N7O2/c1-4-19(16(2)33)29-25-30-23(27-13-18-11-8-12-20(34-3)21(18)26)22-24(31-25)32(15-28-22)14-17-9-6-5-7-10-17/h5-12,15-16,19,33H,4,13-14,26H2,1-3H3,(H2,27,29,30,31)
InChIKeyPSFNZEGONFEPIU-UHFFFAOYSA-N
XLogP3.65
TPSA123.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol with MolForge

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Related Compounds

3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol
CID 67002739
1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol
CID 67003004
3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol
CID 67002790
4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol
CID 67002141
2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 67002602
3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol
CID 67003069
3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
CID 67003162
3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-2-methylpentan-2-ol
CID 67002615
2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine
CID 90936001
9-benzyl-2-N-butan-2-ylpurine-2,6-diamine
CID 18332812
2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 67002572
2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol
CID 66799390

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol?
The IUPAC name of 3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol (CID 67003057) is 3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol.
What is the SMILES notation for 3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol?
The canonical SMILES for 3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol is CCC(Nc1nc(NCc2cccc(OC)c2N)c2ncn(Cc3ccccc3)c2n1)C(C)O.
What is the InChIKey of 3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol?
The InChIKey is PSFNZEGONFEPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-4-19(16(2)33)29-25-30-23(27-13-18-11-8-12-20(34-3)21(18)26)22-24(31-25)32(15-28-22)14-17-9-6-5-7-10-17/h5-12,15-16,19,33H,4,13-14,26H2,1-3H3,(H2,27,29,30,31).
What are the key properties of 3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol?
3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol has a molecular weight of 461.57 g/mol, XLogP of 3.65, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol is sourced from PubChem (CID 67003057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).