6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine

C23H32N8O3S — CID 69180122

IUPAC6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C23H32N8O3S/c1-34-19-14-17(30-10-12-31(13-11-30)35(2,32)33)8-9-18(19)27-23-28-21-20(24-15-25-21)22(29-23)26-16-6-4-3-5-7-16/h8-9,14-16H,3-7,10-13H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyUTMJODBGZJGLMG-UHFFFAOYSA-N
MW500.63 g/mol
LogP2.93
Rot. Bonds7

About 6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine

6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine (PubChem CID 69180122) has the molecular formula C23H32N8O3S and a molecular weight of 500.63 g/mol. Its IUPAC name is 6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine
PubChem CID69180122
Molecular FormulaC23H32N8O3S
Molecular Weight500.63 g/mol
Exact Mass500.23
IUPAC Name6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C23H32N8O3S/c1-34-19-14-17(30-10-12-31(13-11-30)35(2,32)33)8-9-18(19)27-23-28-21-20(24-15-25-21)22(29-23)26-16-6-4-3-5-7-16/h8-9,14-16H,3-7,10-13H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyUTMJODBGZJGLMG-UHFFFAOYSA-N
XLogP2.93
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine (CID 69180122) is 6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine is COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of 6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine?
The InChIKey is UTMJODBGZJGLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O3S/c1-34-19-14-17(30-10-12-31(13-11-30)35(2,32)33)8-9-18(19)27-23-28-21-20(24-15-25-21)22(29-23)26-16-6-4-3-5-7-16/h8-9,14-16H,3-7,10-13H2,1-2H3,(H3,24,25,26,27,28,29).
What are the key properties of 6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine?
6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine has a molecular weight of 500.63 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 69180122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).