4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide

C23H33N7O3S — CID 23504730

IUPAC4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
SMILESCCn1cnc2c(Nc3ccc(S(=O)(=O)NCC(C)C)cc3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C23H33N7O3S/c1-4-30-14-24-20-21(28-23(29-22(20)30)27-17-5-9-18(31)10-6-17)26-16-7-11-19(12-8-16)34(32,33)25-13-15(2)3/h7-8,11-12,14-15,17-18,25,31H,4-6,9-10,13H2,1-3H3,(H2,26,27,28,29)
InChIKeyFHJUFFODFLZQEN-UHFFFAOYSA-N
MW487.63 g/mol
LogP3.24
Rot. Bonds9

About 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide

4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 23504730) has the molecular formula C23H33N7O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID23504730
Molecular FormulaC23H33N7O3S
Molecular Weight487.63 g/mol
Exact Mass487.24
IUPAC Name4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
SMILESCCn1cnc2c(Nc3ccc(S(=O)(=O)NCC(C)C)cc3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C23H33N7O3S/c1-4-30-14-24-20-21(28-23(29-22(20)30)27-17-5-9-18(31)10-6-17)26-16-7-11-19(12-8-16)34(32,33)25-13-15(2)3/h7-8,11-12,14-15,17-18,25,31H,4-6,9-10,13H2,1-3H3,(H2,26,27,28,29)
InChIKeyFHJUFFODFLZQEN-UHFFFAOYSA-N
XLogP3.24
TPSA134.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide (CID 23504730) is 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide is CCn1cnc2c(Nc3ccc(S(=O)(=O)NCC(C)C)cc3)nc(NC3CCC(O)CC3)nc21.
What is the InChIKey of 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is FHJUFFODFLZQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O3S/c1-4-30-14-24-20-21(28-23(29-22(20)30)27-17-5-9-18(31)10-6-17)26-16-7-11-19(12-8-16)34(32,33)25-13-15(2)3/h7-8,11-12,14-15,17-18,25,31H,4-6,9-10,13H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide?
4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 487.63 g/mol, XLogP of 3.24, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 23504730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).