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

C27H41N7O3S — CID 23504675

IUPACN,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3CC)cc1
InChIInChI=1S/C27H41N7O3S/c1-4-7-17-34(18-8-5-2)38(36,37)23-15-11-20(12-16-23)29-25-24-26(33(6-3)19-28-24)32-27(31-25)30-21-9-13-22(35)14-10-21/h11-12,15-16,19,21-22,35H,4-10,13-14,17-18H2,1-3H3,(H2,29,30,31,32)
InChIKeyYMWJLXHTPQQOSP-UHFFFAOYSA-N
MW543.74 g/mol
LogP4.90
Rot. Bonds13

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

N,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide (PubChem CID 23504675) has the molecular formula C27H41N7O3S and a molecular weight of 543.74 g/mol. Its IUPAC name is N,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide
PubChem CID23504675
Molecular FormulaC27H41N7O3S
Molecular Weight543.74 g/mol
Exact Mass543.30
IUPAC NameN,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3CC)cc1
InChIInChI=1S/C27H41N7O3S/c1-4-7-17-34(18-8-5-2)38(36,37)23-15-11-20(12-16-23)29-25-24-26(33(6-3)19-28-24)32-27(31-25)30-21-9-13-22(35)14-10-21/h11-12,15-16,19,21-22,35H,4-10,13-14,17-18H2,1-3H3,(H2,29,30,31,32)
InChIKeyYMWJLXHTPQQOSP-UHFFFAOYSA-N
XLogP4.90
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.74
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide?
The IUPAC name of N,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide (CID 23504675) is N,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide.
What is the SMILES notation for N,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide?
The canonical SMILES for N,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide is CCCCN(CCCC)S(=O)(=O)c1ccc(Nc2nc(NC3CCC(O)CC3)nc3c2ncn3CC)cc1.
What is the InChIKey of N,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide?
The InChIKey is YMWJLXHTPQQOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O3S/c1-4-7-17-34(18-8-5-2)38(36,37)23-15-11-20(12-16-23)29-25-24-26(33(6-3)19-28-24)32-27(31-25)30-21-9-13-22(35)14-10-21/h11-12,15-16,19,21-22,35H,4-10,13-14,17-18H2,1-3H3,(H2,29,30,31,32).
What are the key properties of N,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide?
N,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide has a molecular weight of 543.74 g/mol, XLogP of 4.90, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide is sourced from PubChem (CID 23504675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).