8-(3-bromo-4-methoxyphenyl)-2-chloro-9-(oxan-2-yl)purine

C17H16BrClN4O2 — CID 89287944

IUPAC8-(3-bromo-4-methoxyphenyl)-2-chloro-9-(oxan-2-yl)purine
SMILESCOc1ccc(-c2nc3cnc(Cl)nc3n2C2CCCCO2)cc1Br
InChIInChI=1S/C17H16BrClN4O2/c1-24-13-6-5-10(8-11(13)18)15-21-12-9-20-17(19)22-16(12)23(15)14-4-2-3-7-25-14/h5-6,8-9,14H,2-4,7H2,1H3
InChIKeyRWFGCAMVPIWOFB-UHFFFAOYSA-N
MW423.70 g/mol
LogP4.62
Rot. Bonds3

About 8-(3-bromo-4-methoxyphenyl)-2-chloro-9-(oxan-2-yl)purine

8-(3-bromo-4-methoxyphenyl)-2-chloro-9-(oxan-2-yl)purine (PubChem CID 89287944) has the molecular formula C17H16BrClN4O2 and a molecular weight of 423.70 g/mol. Its IUPAC name is 8-(3-bromo-4-methoxyphenyl)-2-chloro-9-(oxan-2-yl)purine.

Molecular Properties

Compound Name8-(3-bromo-4-methoxyphenyl)-2-chloro-9-(oxan-2-yl)purine
PubChem CID89287944
Molecular FormulaC17H16BrClN4O2
Molecular Weight423.70 g/mol
Exact Mass422.01
IUPAC Name8-(3-bromo-4-methoxyphenyl)-2-chloro-9-(oxan-2-yl)purine
SMILESCOc1ccc(-c2nc3cnc(Cl)nc3n2C2CCCCO2)cc1Br
InChIInChI=1S/C17H16BrClN4O2/c1-24-13-6-5-10(8-11(13)18)15-21-12-9-20-17(19)22-16(12)23(15)14-4-2-3-7-25-14/h5-6,8-9,14H,2-4,7H2,1H3
InChIKeyRWFGCAMVPIWOFB-UHFFFAOYSA-N
XLogP4.62
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.70
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4-methoxyphenyl)-2-chloro-9-(oxan-2-yl)purine?
The IUPAC name of 8-(3-bromo-4-methoxyphenyl)-2-chloro-9-(oxan-2-yl)purine (CID 89287944) is 8-(3-bromo-4-methoxyphenyl)-2-chloro-9-(oxan-2-yl)purine.
What is the SMILES notation for 8-(3-bromo-4-methoxyphenyl)-2-chloro-9-(oxan-2-yl)purine?
The canonical SMILES for 8-(3-bromo-4-methoxyphenyl)-2-chloro-9-(oxan-2-yl)purine is COc1ccc(-c2nc3cnc(Cl)nc3n2C2CCCCO2)cc1Br.
What is the InChIKey of 8-(3-bromo-4-methoxyphenyl)-2-chloro-9-(oxan-2-yl)purine?
The InChIKey is RWFGCAMVPIWOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN4O2/c1-24-13-6-5-10(8-11(13)18)15-21-12-9-20-17(19)22-16(12)23(15)14-4-2-3-7-25-14/h5-6,8-9,14H,2-4,7H2,1H3.
What are the key properties of 8-(3-bromo-4-methoxyphenyl)-2-chloro-9-(oxan-2-yl)purine?
8-(3-bromo-4-methoxyphenyl)-2-chloro-9-(oxan-2-yl)purine has a molecular weight of 423.70 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-4-methoxyphenyl)-2-chloro-9-(oxan-2-yl)purine is sourced from PubChem (CID 89287944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).