2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine

C15H12BrCl2N5O — CID 146574899

IUPAC2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine
SMILESClc1cccc(Nc2nc(Br)nc3c2ncn3C2CCCO2)c1Cl
InChIInChI=1S/C15H12BrCl2N5O/c16-15-21-13(20-9-4-1-3-8(17)11(9)18)12-14(22-15)23(7-19-12)10-5-2-6-24-10/h1,3-4,7,10H,2,5-6H2,(H,20,21,22)
InChIKeyKKWLHDAVTMAQSA-UHFFFAOYSA-N
MW429.11 g/mol
LogP4.95
Rot. Bonds3

About 2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine

2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine (PubChem CID 146574899) has the molecular formula C15H12BrCl2N5O and a molecular weight of 429.11 g/mol. Its IUPAC name is 2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine.

Molecular Properties

Compound Name2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine
PubChem CID146574899
Molecular FormulaC15H12BrCl2N5O
Molecular Weight429.11 g/mol
Exact Mass426.96
IUPAC Name2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine
SMILESClc1cccc(Nc2nc(Br)nc3c2ncn3C2CCCO2)c1Cl
InChIInChI=1S/C15H12BrCl2N5O/c16-15-21-13(20-9-4-1-3-8(17)11(9)18)12-14(22-15)23(7-19-12)10-5-2-6-24-10/h1,3-4,7,10H,2,5-6H2,(H,20,21,22)
InChIKeyKKWLHDAVTMAQSA-UHFFFAOYSA-N
XLogP4.95
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.11
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dichlorophenyl)-2-iodo-9-(oxolan-2-yl)purin-6-amine
CID 146574757
6-N-(2-chlorophenyl)-9-(oxolan-2-yl)purine-2,6-diamine
CID 146574966
2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574830
N-(2-chlorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146575044
2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574607
2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol
CID 146574908
2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine
CID 146574819
6-N-(2-bromophenyl)-9-(oxolan-2-yl)purine-2,6-diamine
CID 146574948
2-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,2-diamine
CID 146575258
N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575313
2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574775
N-(2,3-difluorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146574673

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine?
The IUPAC name of 2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine (CID 146574899) is 2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine.
What is the SMILES notation for 2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine?
The canonical SMILES for 2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine is Clc1cccc(Nc2nc(Br)nc3c2ncn3C2CCCO2)c1Cl.
What is the InChIKey of 2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine?
The InChIKey is KKWLHDAVTMAQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2N5O/c16-15-21-13(20-9-4-1-3-8(17)11(9)18)12-14(22-15)23(7-19-12)10-5-2-6-24-10/h1,3-4,7,10H,2,5-6H2,(H,20,21,22).
What are the key properties of 2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine?
2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine has a molecular weight of 429.11 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine is sourced from PubChem (CID 146574899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).