N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine

C17H18BrN5OS — CID 146574919

IUPACN-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
SMILESCSc1nc(Nc2ccc(Br)cc2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C17H18BrN5OS/c1-25-17-21-15(20-12-7-5-11(18)6-8-12)14-16(22-17)23(10-19-14)13-4-2-3-9-24-13/h5-8,10,13H,2-4,9H2,1H3,(H,20,21,22)
InChIKeyGOPWBKIDKIJHCT-UHFFFAOYSA-N
MW420.34 g/mol
LogP4.75
Rot. Bonds4

About N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine

N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine (PubChem CID 146574919) has the molecular formula C17H18BrN5OS and a molecular weight of 420.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
PubChem CID146574919
Molecular FormulaC17H18BrN5OS
Molecular Weight420.34 g/mol
Exact Mass419.04
IUPAC NameN-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
SMILESCSc1nc(Nc2ccc(Br)cc2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C17H18BrN5OS/c1-25-17-21-15(20-12-7-5-11(18)6-8-12)14-16(22-17)23(10-19-14)13-4-2-3-9-24-13/h5-8,10,13H,2-4,9H2,1H3,(H,20,21,22)
InChIKeyGOPWBKIDKIJHCT-UHFFFAOYSA-N
XLogP4.75
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574646
N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574792
2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574830
2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol
CID 146574557
4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
CID 146574821
N-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine
CID 146575012
6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione
CID 146574911
N-(4-ethoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575289
4-[2-methylsulfanyl-9-(oxolan-2-yl)purin-6-yl]morpholine
CID 10639510
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine
CID 10525924
5-[[2-iodo-9-(oxan-2-yl)purin-6-yl]amino]-2-methoxyphenol
CID 146574566
2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574607

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine?
The IUPAC name of N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine (CID 146574919) is N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine.
What is the SMILES notation for N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine?
The canonical SMILES for N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine is CSc1nc(Nc2ccc(Br)cc2)c2ncn(C3CCCCO3)c2n1.
What is the InChIKey of N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine?
The InChIKey is GOPWBKIDKIJHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5OS/c1-25-17-21-15(20-12-7-5-11(18)6-8-12)14-16(22-17)23(10-19-14)13-4-2-3-9-24-13/h5-8,10,13H,2-4,9H2,1H3,(H,20,21,22).
What are the key properties of N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine?
N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine has a molecular weight of 420.34 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine is sourced from PubChem (CID 146574919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).