4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol

C23H32ClN7O — CID 67002925

IUPAC4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol
SMILESCC(C)(O)CCNc1nc(NCc2cc(Cl)ccc2N)c2ncn(C3CCCCC3)c2n1
InChIInChI=1S/C23H32ClN7O/c1-23(2,32)10-11-26-22-29-20(27-13-15-12-16(24)8-9-18(15)25)19-21(30-22)31(14-28-19)17-6-4-3-5-7-17/h8-9,12,14,17,32H,3-7,10-11,13,25H2,1-2H3,(H2,26,27,29,30)
InChIKeyBOYIQAMVGSIHIA-UHFFFAOYSA-N
MW458.01 g/mol
LogP4.75
Rot. Bonds8

About 4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol

4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol (PubChem CID 67002925) has the molecular formula C23H32ClN7O and a molecular weight of 458.01 g/mol. Its IUPAC name is 4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol
PubChem CID67002925
Molecular FormulaC23H32ClN7O
Molecular Weight458.01 g/mol
Exact Mass457.24
IUPAC Name4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol
SMILESCC(C)(O)CCNc1nc(NCc2cc(Cl)ccc2N)c2ncn(C3CCCCC3)c2n1
InChIInChI=1S/C23H32ClN7O/c1-23(2,32)10-11-26-22-29-20(27-13-15-12-16(24)8-9-18(15)25)19-21(30-22)31(14-28-19)17-6-4-3-5-7-17/h8-9,12,14,17,32H,3-7,10-11,13,25H2,1-2H3,(H2,26,27,29,30)
InChIKeyBOYIQAMVGSIHIA-UHFFFAOYSA-N
XLogP4.75
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 54.75
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 4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol?
The IUPAC name of 4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol (CID 67002925) is 4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol?
The canonical SMILES for 4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol is CC(C)(O)CCNc1nc(NCc2cc(Cl)ccc2N)c2ncn(C3CCCCC3)c2n1.
What is the InChIKey of 4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol?
The InChIKey is BOYIQAMVGSIHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7O/c1-23(2,32)10-11-26-22-29-20(27-13-15-12-16(24)8-9-18(15)25)19-21(30-22)31(14-28-19)17-6-4-3-5-7-17/h8-9,12,14,17,32H,3-7,10-11,13,25H2,1-2H3,(H2,26,27,29,30).
What are the key properties of 4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol?
4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol has a molecular weight of 458.01 g/mol, XLogP of 4.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 67002925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).