N-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine

C20H22ClN5O3S — CID 73297270

IUPACN-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine
SMILESC=C(Cl)S(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C20H22ClN5O3S/c1-13(21)30(27,28)16-9-7-15(8-10-16)24-20-25-18-17(22-12-23-18)19(26-20)29-11-14-5-3-2-4-6-14/h7-10,12,14H,1-6,11H2,(H2,22,23,24,25,26)
InChIKeyVGBZEBNJKNLXQW-UHFFFAOYSA-N
MW447.95 g/mol
LogP4.54
Rot. Bonds7

About N-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine

N-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine (PubChem CID 73297270) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is N-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine.

Molecular Properties

Compound NameN-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine
PubChem CID73297270
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC NameN-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine
SMILESC=C(Cl)S(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C20H22ClN5O3S/c1-13(21)30(27,28)16-9-7-15(8-10-16)24-20-25-18-17(22-12-23-18)19(26-20)29-11-14-5-3-2-4-6-14/h7-10,12,14H,1-6,11H2,(H2,22,23,24,25,26)
InChIKeyVGBZEBNJKNLXQW-UHFFFAOYSA-N
XLogP4.54
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(cyclohexylmethoxy)-N-(4-fluorophenyl)-7H-purin-2-amine
CID 5329558
6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine
CID 11656011
3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol
CID 123894268
6-(cyclohexylmethoxy)-N-(4-methylsulfonylphenyl)-7H-purin-1-ium-2-amine
CID 123841356
6-(cyclopropylmethoxy)-N-methyl-7H-purin-2-amine
CID 114786939
4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide
CID 5329603
4-[[5-cyano-4-(cyclopentylmethoxy)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090124
N-[4-(cyclohexylmethoxy)phenyl]-7H-purin-6-amine
CID 166340246
4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol
CID 16719683
N-methyl-6-(oxolan-3-ylmethoxy)-7H-purin-2-amine
CID 114787546
6-(oxan-4-ylmethoxy)-N-propyl-7H-purin-2-amine
CID 114787653
8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one
CID 159019262

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine?
The IUPAC name of N-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine (CID 73297270) is N-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine.
What is the SMILES notation for N-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine?
The canonical SMILES for N-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine is C=C(Cl)S(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1.
What is the InChIKey of N-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine?
The InChIKey is VGBZEBNJKNLXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c1-13(21)30(27,28)16-9-7-15(8-10-16)24-20-25-18-17(22-12-23-18)19(26-20)29-11-14-5-3-2-4-6-14/h7-10,12,14H,1-6,11H2,(H2,22,23,24,25,26).
What are the key properties of N-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine?
N-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine has a molecular weight of 447.95 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine is sourced from PubChem (CID 73297270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).