3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol

C24H28ClN7O — CID 67002739

IUPAC3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2cc(Cl)ccc2N)c2ncn(Cc3ccccc3)c2n1)C(C)O
InChIInChI=1S/C24H28ClN7O/c1-3-20(15(2)33)29-24-30-22(27-12-17-11-18(25)9-10-19(17)26)21-23(31-24)32(14-28-21)13-16-7-5-4-6-8-16/h4-11,14-15,20,33H,3,12-13,26H2,1-2H3,(H2,27,29,30,31)
InChIKeyMHWXKIGYZQZANW-UHFFFAOYSA-N
MW465.99 g/mol
LogP4.29
Rot. Bonds9

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

3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol (PubChem CID 67002739) has the molecular formula C24H28ClN7O and a molecular weight of 465.99 g/mol. Its IUPAC name is 3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol.

Molecular Properties

Compound Name3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol
PubChem CID67002739
Molecular FormulaC24H28ClN7O
Molecular Weight465.99 g/mol
Exact Mass465.20
IUPAC Name3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2cc(Cl)ccc2N)c2ncn(Cc3ccccc3)c2n1)C(C)O
InChIInChI=1S/C24H28ClN7O/c1-3-20(15(2)33)29-24-30-22(27-12-17-11-18(25)9-10-19(17)26)21-23(31-24)32(14-28-21)13-16-7-5-4-6-8-16/h4-11,14-15,20,33H,3,12-13,26H2,1-2H3,(H2,27,29,30,31)
InChIKeyMHWXKIGYZQZANW-UHFFFAOYSA-N
XLogP4.29
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.29
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-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol?
The IUPAC name of 3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol (CID 67002739) is 3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol.
What is the SMILES notation for 3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol?
The canonical SMILES for 3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol is CCC(Nc1nc(NCc2cc(Cl)ccc2N)c2ncn(Cc3ccccc3)c2n1)C(C)O.
What is the InChIKey of 3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol?
The InChIKey is MHWXKIGYZQZANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O/c1-3-20(15(2)33)29-24-30-22(27-12-17-11-18(25)9-10-19(17)26)21-23(31-24)32(14-28-21)13-16-7-5-4-6-8-16/h4-11,14-15,20,33H,3,12-13,26H2,1-2H3,(H2,27,29,30,31).
What are the key properties of 3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol?
3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol has a molecular weight of 465.99 g/mol, XLogP of 4.29, 9 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-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol is sourced from PubChem (CID 67002739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).