4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(naphthalen-1-ylmethyl)benzenesulfonamide

C30H33N7O3S — CID 23504708

IUPAC4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(naphthalen-1-ylmethyl)benzenesulfonamide
SMILESCCn1cnc2c(Nc3ccc(S(=O)(=O)NCc4cccc5ccccc45)cc3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C30H33N7O3S/c1-2-37-19-31-27-28(35-30(36-29(27)37)34-23-10-14-24(38)15-11-23)33-22-12-16-25(17-13-22)41(39,40)32-18-21-8-5-7-20-6-3-4-9-26(20)21/h3-9,12-13,16-17,19,23-24,32,38H,2,10-11,14-15,18H2,1H3,(H2,33,34,35,36)
InChIKeyAOINPZJGWLQPOW-UHFFFAOYSA-N
MW571.71 g/mol
LogP4.94
Rot. Bonds9

About 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(naphthalen-1-ylmethyl)benzenesulfonamide

4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(naphthalen-1-ylmethyl)benzenesulfonamide (PubChem CID 23504708) has the molecular formula C30H33N7O3S and a molecular weight of 571.71 g/mol. Its IUPAC name is 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(naphthalen-1-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(naphthalen-1-ylmethyl)benzenesulfonamide
PubChem CID23504708
Molecular FormulaC30H33N7O3S
Molecular Weight571.71 g/mol
Exact Mass571.24
IUPAC Name4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(naphthalen-1-ylmethyl)benzenesulfonamide
SMILESCCn1cnc2c(Nc3ccc(S(=O)(=O)NCc4cccc5ccccc45)cc3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C30H33N7O3S/c1-2-37-19-31-27-28(35-30(36-29(27)37)34-23-10-14-24(38)15-11-23)33-22-12-16-25(17-13-22)41(39,40)32-18-21-8-5-7-20-6-3-4-9-26(20)21/h3-9,12-13,16-17,19,23-24,32,38H,2,10-11,14-15,18H2,1H3,(H2,33,34,35,36)
InChIKeyAOINPZJGWLQPOW-UHFFFAOYSA-N
XLogP4.94
TPSA134.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.71
LogP ≤ 54.94
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-(naphthalen-1-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(naphthalen-1-ylmethyl)benzenesulfonamide (CID 23504708) is 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(naphthalen-1-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(naphthalen-1-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(naphthalen-1-ylmethyl)benzenesulfonamide is CCn1cnc2c(Nc3ccc(S(=O)(=O)NCc4cccc5ccccc45)cc3)nc(NC3CCC(O)CC3)nc21.
What is the InChIKey of 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(naphthalen-1-ylmethyl)benzenesulfonamide?
The InChIKey is AOINPZJGWLQPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3S/c1-2-37-19-31-27-28(35-30(36-29(27)37)34-23-10-14-24(38)15-11-23)33-22-12-16-25(17-13-22)41(39,40)32-18-21-8-5-7-20-6-3-4-9-26(20)21/h3-9,12-13,16-17,19,23-24,32,38H,2,10-11,14-15,18H2,1H3,(H2,33,34,35,36).
What are the key properties of 4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(naphthalen-1-ylmethyl)benzenesulfonamide?
4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(naphthalen-1-ylmethyl)benzenesulfonamide has a molecular weight of 571.71 g/mol, XLogP of 4.94, 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-(naphthalen-1-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 23504708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).