8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]purine

C25H27Cl2N7O2S — CID 71714624

IUPAC8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]purine
SMILESNS(=O)(=O)NCC1CCC(CNc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H27Cl2N7O2S/c26-18-9-11-19(12-10-18)34-24(20-3-1-2-4-21(20)27)33-22-23(30-15-31-25(22)34)29-13-16-5-7-17(8-6-16)14-32-37(28,35)36/h1-4,9-12,15-17,32H,5-8,13-14H2,(H2,28,35,36)(H,29,30,31)
InChIKeyFSGQETVZTNOSAH-UHFFFAOYSA-N
MW560.51 g/mol
LogP4.80
Rot. Bonds8

About 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]purine

8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]purine (PubChem CID 71714624) has the molecular formula C25H27Cl2N7O2S and a molecular weight of 560.51 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]purine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]purine
PubChem CID71714624
Molecular FormulaC25H27Cl2N7O2S
Molecular Weight560.51 g/mol
Exact Mass559.13
IUPAC Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]purine
SMILESNS(=O)(=O)NCC1CCC(CNc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H27Cl2N7O2S/c26-18-9-11-19(12-10-18)34-24(20-3-1-2-4-21(20)27)33-22-23(30-15-31-25(22)34)29-13-16-5-7-17(8-6-16)14-32-37(28,35)36/h1-4,9-12,15-17,32H,5-8,13-14H2,(H2,28,35,36)(H,29,30,31)
InChIKeyFSGQETVZTNOSAH-UHFFFAOYSA-N
XLogP4.80
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.51
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]purine?
The IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]purine (CID 71714624) is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]purine.
What is the SMILES notation for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]purine?
The canonical SMILES for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]purine is NS(=O)(=O)NCC1CCC(CNc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]purine?
The InChIKey is FSGQETVZTNOSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N7O2S/c26-18-9-11-19(12-10-18)34-24(20-3-1-2-4-21(20)27)33-22-23(30-15-31-25(22)34)29-13-16-5-7-17(8-6-16)14-32-37(28,35)36/h1-4,9-12,15-17,32H,5-8,13-14H2,(H2,28,35,36)(H,29,30,31).
What are the key properties of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]purine?
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]purine has a molecular weight of 560.51 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]purine is sourced from PubChem (CID 71714624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).