2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine

C16H15BrClN5O — CID 146574830

IUPAC2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine
SMILESClc1ccc(Nc2nc(Br)nc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C16H15BrClN5O/c17-16-21-14(20-11-6-4-10(18)5-7-11)13-15(22-16)23(9-19-13)12-3-1-2-8-24-12/h4-7,9,12H,1-3,8H2,(H,20,21,22)
InChIKeyFNSATWZKBJHUTM-UHFFFAOYSA-N
MW408.69 g/mol
LogP4.68
Rot. Bonds3

About 2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine

2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine (PubChem CID 146574830) has the molecular formula C16H15BrClN5O and a molecular weight of 408.69 g/mol. Its IUPAC name is 2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine.

Molecular Properties

Compound Name2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine
PubChem CID146574830
Molecular FormulaC16H15BrClN5O
Molecular Weight408.69 g/mol
Exact Mass407.01
IUPAC Name2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine
SMILESClc1ccc(Nc2nc(Br)nc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C16H15BrClN5O/c17-16-21-14(20-11-6-4-10(18)5-7-11)13-15(22-16)23(9-19-13)12-3-1-2-8-24-12/h4-7,9,12H,1-3,8H2,(H,20,21,22)
InChIKeyFNSATWZKBJHUTM-UHFFFAOYSA-N
XLogP4.68
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.69
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574646
2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine
CID 146574899
N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574919
2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol
CID 146574908
4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
CID 146574821
2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574607
2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine
CID 146574717
2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574775
N-(4-ethoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575289
3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine
CID 146575151
N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574792
2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine
CID 146574819

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine?
The IUPAC name of 2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine (CID 146574830) is 2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine.
What is the SMILES notation for 2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine?
The canonical SMILES for 2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine is Clc1ccc(Nc2nc(Br)nc3c2ncn3C2CCCCO2)cc1.
What is the InChIKey of 2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine?
The InChIKey is FNSATWZKBJHUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClN5O/c17-16-21-14(20-11-6-4-10(18)5-7-11)13-15(22-16)23(9-19-13)12-3-1-2-8-24-12/h4-7,9,12H,1-3,8H2,(H,20,21,22).
What are the key properties of 2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine?
2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine has a molecular weight of 408.69 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine is sourced from PubChem (CID 146574830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).