2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]ethyl sulfamate

C26H30FN7O3S — CID 71770709

IUPAC2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]ethyl sulfamate
SMILESNS(=O)(=O)OCCn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H30FN7O3S/c27-21-10-12-22(13-11-21)31-24-23-25(34(17-30-23)14-15-37-38(28,35)36)33-26(32-24)29-16-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h6-13,17,19H,1-5,14-16H2,(H2,28,35,36)(H2,29,31,32,33)
InChIKeySDEPDOGWVAMEDD-UHFFFAOYSA-N
MW539.64 g/mol
LogP4.59
Rot. Bonds10

About 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]ethyl sulfamate

2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]ethyl sulfamate (PubChem CID 71770709) has the molecular formula C26H30FN7O3S and a molecular weight of 539.64 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]ethyl sulfamate.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]ethyl sulfamate
PubChem CID71770709
Molecular FormulaC26H30FN7O3S
Molecular Weight539.64 g/mol
Exact Mass539.21
IUPAC Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]ethyl sulfamate
SMILESNS(=O)(=O)OCCn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H30FN7O3S/c27-21-10-12-22(13-11-21)31-24-23-25(34(17-30-23)14-15-37-38(28,35)36)33-26(32-24)29-16-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h6-13,17,19H,1-5,14-16H2,(H2,28,35,36)(H2,29,31,32,33)
InChIKeySDEPDOGWVAMEDD-UHFFFAOYSA-N
XLogP4.59
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]ethyl sulfamate?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]ethyl sulfamate (CID 71770709) is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]ethyl sulfamate.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]ethyl sulfamate?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]ethyl sulfamate is NS(=O)(=O)OCCn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]ethyl sulfamate?
The InChIKey is SDEPDOGWVAMEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O3S/c27-21-10-12-22(13-11-21)31-24-23-25(34(17-30-23)14-15-37-38(28,35)36)33-26(32-24)29-16-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h6-13,17,19H,1-5,14-16H2,(H2,28,35,36)(H2,29,31,32,33).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]ethyl sulfamate?
2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]ethyl sulfamate has a molecular weight of 539.64 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]ethyl sulfamate is sourced from PubChem (CID 71770709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).