2-N-(4-aminocyclohexyl)-6-N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride

C28H41BrCl2N8O2S — CID 157120116

IUPAC2-N-(4-aminocyclohexyl)-6-N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride
SMILESCl.Cl.NC1CCC(Nc2nc(NC3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c3ncn(C4CCCCC4)c3n2)CC1
InChIInChI=1S/C28H39BrN8O2S.2ClH/c29-19-6-12-24(13-7-19)40(38,39)36-16-14-22(15-17-36)32-26-25-27(37(18-31-25)23-4-2-1-3-5-23)35-28(34-26)33-21-10-8-20(30)9-11-21;;/h6-7,12-13,18,20-23H,1-5,8-11,14-17,30H2,(H2,32,33,34,35);2*1H
InChIKeyAHWFJZCTELLPAQ-UHFFFAOYSA-N
MW704.57 g/mol
LogP5.88
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-6-N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride

2-N-(4-aminocyclohexyl)-6-N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride (PubChem CID 157120116) has the molecular formula C28H41BrCl2N8O2S and a molecular weight of 704.57 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride
PubChem CID157120116
Molecular FormulaC28H41BrCl2N8O2S
Molecular Weight704.57 g/mol
Exact Mass702.16
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride
SMILESCl.Cl.NC1CCC(Nc2nc(NC3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c3ncn(C4CCCCC4)c3n2)CC1
InChIInChI=1S/C28H39BrN8O2S.2ClH/c29-19-6-12-24(13-7-19)40(38,39)36-16-14-22(15-17-36)32-26-25-27(37(18-31-25)23-4-2-1-3-5-23)35-28(34-26)33-21-10-8-20(30)9-11-21;;/h6-7,12-13,18,20-23H,1-5,8-11,14-17,30H2,(H2,32,33,34,35);2*1H
InChIKeyAHWFJZCTELLPAQ-UHFFFAOYSA-N
XLogP5.88
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.57
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride (CID 157120116) is 2-N-(4-aminocyclohexyl)-6-N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride is Cl.Cl.NC1CCC(Nc2nc(NC3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c3ncn(C4CCCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride?
The InChIKey is AHWFJZCTELLPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39BrN8O2S.2ClH/c29-19-6-12-24(13-7-19)40(38,39)36-16-14-22(15-17-36)32-26-25-27(37(18-31-25)23-4-2-1-3-5-23)35-28(34-26)33-21-10-8-20(30)9-11-21;;/h6-7,12-13,18,20-23H,1-5,8-11,14-17,30H2,(H2,32,33,34,35);2*1H.
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride?
2-N-(4-aminocyclohexyl)-6-N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride has a molecular weight of 704.57 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride is sourced from PubChem (CID 157120116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).