2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol

C23H32ClN7O — CID 67002926

IUPAC2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(NCc2cccc(Cl)c2N)c2ncn(C3CCCCC3)c2n1
InChIInChI=1S/C23H32ClN7O/c1-14(2)18(12-32)28-23-29-21(26-11-15-7-6-10-17(24)19(15)25)20-22(30-23)31(13-27-20)16-8-4-3-5-9-16/h6-7,10,13-14,16,18,32H,3-5,8-9,11-12,25H2,1-2H3,(H2,26,28,29,30)
InChIKeyZIFBTIANOJCICD-UHFFFAOYSA-N
MW458.01 g/mol
LogP4.61
Rot. Bonds8

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

2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol (PubChem CID 67002926) has the molecular formula C23H32ClN7O and a molecular weight of 458.01 g/mol. Its IUPAC name is 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol
PubChem CID67002926
Molecular FormulaC23H32ClN7O
Molecular Weight458.01 g/mol
Exact Mass457.24
IUPAC Name2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(NCc2cccc(Cl)c2N)c2ncn(C3CCCCC3)c2n1
InChIInChI=1S/C23H32ClN7O/c1-14(2)18(12-32)28-23-29-21(26-11-15-7-6-10-17(24)19(15)25)20-22(30-23)31(13-27-20)16-8-4-3-5-9-16/h6-7,10,13-14,16,18,32H,3-5,8-9,11-12,25H2,1-2H3,(H2,26,28,29,30)
InChIKeyZIFBTIANOJCICD-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
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 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol (CID 67002926) is 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol is CC(C)C(CO)Nc1nc(NCc2cccc(Cl)c2N)c2ncn(C3CCCCC3)c2n1.
What is the InChIKey of 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol?
The InChIKey is ZIFBTIANOJCICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7O/c1-14(2)18(12-32)28-23-29-21(26-11-15-7-6-10-17(24)19(15)25)20-22(30-23)31(13-27-20)16-8-4-3-5-9-16/h6-7,10,13-14,16,18,32H,3-5,8-9,11-12,25H2,1-2H3,(H2,26,28,29,30).
What are the key properties of 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol?
2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol has a molecular weight of 458.01 g/mol, XLogP of 4.61, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 67002926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).