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

C25H31N7O4S — CID 71770708

IUPAC2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]ethyl sulfamate
SMILESNS(=O)(=O)OCCn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C25H31N7O4S/c26-37(33,34)36-14-12-32-17-29-22-23(27-16-21-7-4-13-35-21)30-25(31-24(22)32)28-15-18-8-10-20(11-9-18)19-5-2-1-3-6-19/h4,7-11,13,17,19H,1-3,5-6,12,14-16H2,(H2,26,33,34)(H2,27,28,30,31)
InChIKeyOOXSLUGFYRFFDN-UHFFFAOYSA-N
MW525.64 g/mol
LogP3.91
Rot. Bonds11

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

2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]ethyl sulfamate (PubChem CID 71770708) has the molecular formula C25H31N7O4S and a molecular weight of 525.64 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]ethyl sulfamate.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]ethyl sulfamate
PubChem CID71770708
Molecular FormulaC25H31N7O4S
Molecular Weight525.64 g/mol
Exact Mass525.22
IUPAC Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]ethyl sulfamate
SMILESNS(=O)(=O)OCCn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C25H31N7O4S/c26-37(33,34)36-14-12-32-17-29-22-23(27-16-21-7-4-13-35-21)30-25(31-24(22)32)28-15-18-8-10-20(11-9-18)19-5-2-1-3-6-19/h4,7-11,13,17,19H,1-3,5-6,12,14-16H2,(H2,26,33,34)(H2,27,28,30,31)
InChIKeyOOXSLUGFYRFFDN-UHFFFAOYSA-N
XLogP3.91
TPSA150.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]ethyl sulfamate?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]ethyl sulfamate (CID 71770708) is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]ethyl sulfamate.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]ethyl sulfamate?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]ethyl sulfamate is NS(=O)(=O)OCCn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]ethyl sulfamate?
The InChIKey is OOXSLUGFYRFFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4S/c26-37(33,34)36-14-12-32-17-29-22-23(27-16-21-7-4-13-35-21)30-25(31-24(22)32)28-15-18-8-10-20(11-9-18)19-5-2-1-3-6-19/h4,7-11,13,17,19H,1-3,5-6,12,14-16H2,(H2,26,33,34)(H2,27,28,30,31).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]ethyl sulfamate?
2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]ethyl sulfamate has a molecular weight of 525.64 g/mol, XLogP of 3.91, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]ethyl sulfamate is sourced from PubChem (CID 71770708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).