3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol

C23H32N6O4S — CID 6852201

IUPAC3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol
SMILESO=S(=O)(CCNCCCO)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)
InChIKeyAMFGILNPFBVREA-UHFFFAOYSA-N
MW488.61 g/mol
LogP2.80
Rot. Bonds12

About 3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol

3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol (PubChem CID 6852201) has the molecular formula C23H32N6O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol.

Molecular Properties

Compound Name3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol
PubChem CID6852201
Molecular FormulaC23H32N6O4S
Molecular Weight488.61 g/mol
Exact Mass488.22
IUPAC Name3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol
SMILESO=S(=O)(CCNCCCO)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)
InChIKeyAMFGILNPFBVREA-UHFFFAOYSA-N
XLogP2.80
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol with MolForge

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Related Compounds

2-Anilino-6-cyclohexylmethoxypurine
CID 1540
O6-Cyclohexylmethoxy-2-(4'-sulphamoylanilino) purine
CID 4566
3-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)-benzenesulfonamide
CID 447655
O6-Cyclohexylmethylguanine deriv. 20
CID 5329555
O6-Cyclohexylmethylguanine deriv. 28
CID 5329562
O6-Cyclohexylmethylguanine deriv. 29
CID 5329563
6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-2-amine
CID 5329564
O6-Cyclohexylmethylguanine deriv. 31
CID 5329565
O6-Cyclohexylmethylguanine deriv. 32
CID 5329566
6-(Cyclohexylmethoxy)-N-[4-(Ethylsulfonyl)phenyl]-9h-Purin-2-Amine
CID 86280666
O6-Cyclohexylmethylguanine deriv. 43
CID 5329574
O6-Cyclohexylmethylguanine deriv. 22
CID 5329557

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol?
The IUPAC name of 3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol (CID 6852201) is 3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol.
What is the SMILES notation for 3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol?
The canonical SMILES for 3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol is O=S(=O)(CCNCCCO)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol?
The InChIKey is AMFGILNPFBVREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29).
What are the key properties of 3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol?
3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol has a molecular weight of 488.61 g/mol, XLogP of 2.80, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol is sourced from PubChem (CID 6852201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).