2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine

C34H26Cl2N8O4 — CID 139060115

IUPAC2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine
SMILESCOc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1.COc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1
InChIInChI=1S/2C17H13ClN4O2/c2*1-23-12-6-4-11(5-7-12)9-22-10-19-15-14(13-3-2-8-24-13)20-17(18)21-16(15)22/h2*2-8,10H,9H2,1H3
InChIKeyHFTISHNIEMVXJQ-UHFFFAOYSA-N
MW681.54 g/mol
LogP7.59
Rot. Bonds8

About 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine

2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine (PubChem CID 139060115) has the molecular formula C34H26Cl2N8O4 and a molecular weight of 681.54 g/mol. Its IUPAC name is 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine.

Molecular Properties

Compound Name2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine
PubChem CID139060115
Molecular FormulaC34H26Cl2N8O4
Molecular Weight681.54 g/mol
Exact Mass680.15
IUPAC Name2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine
SMILESCOc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1.COc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1
InChIInChI=1S/2C17H13ClN4O2/c2*1-23-12-6-4-11(5-7-12)9-22-10-19-15-14(13-3-2-8-24-13)20-17(18)21-16(15)22/h2*2-8,10H,9H2,1H3
InChIKeyHFTISHNIEMVXJQ-UHFFFAOYSA-N
XLogP7.59
TPSA131.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.54
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

9-(3-aminobenzyl)-6-(2-furyl)-9H-purine-2-amine
CID 9836155
6-Furan-2-yl-9-phenethyl-9H-purin-2-ylamine
CID 44401799
9-benzyl-6-(furan-2-yl)-9H-purin-2-amine
CID 44401938
6-(2-Furyl)-9-(3-nitrobenzyl)-9H-purine-2-amine
CID 44449695
6-(Furan-2-yl)-9-[(4-nitrophenyl)methyl]purin-2-amine
CID 44449696
2-amino-N-benzyl-6-(furan-2-yl)-9H-purine-9-carboxamide
CID 9949541
2-amino-6-(furan-2-yl)-N-[(4-methylphenyl)methyl]purine-9-carboxamide
CID 10269215
2-amino-6-(furan-2-yl)-N-[(3-methylphenyl)methyl]purine-9-carboxamide
CID 10269216
2-amino-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)purine-9-carboxamide
CID 10269418
2-amino-N-[(2-chlorophenyl)methyl]-6-(furan-2-yl)purine-9-carboxamide
CID 10270416
2-chloro-6-(2-furyl)-9-(4-methoxyphenylmethyl)-9H-purine
CID 5270751
6-Furan-2-yl-9-phenyl-9H-purin-2-ylamine
CID 44401937

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine?
The IUPAC name of 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine (CID 139060115) is 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine.
What is the SMILES notation for 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine?
The canonical SMILES for 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine is COc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1.COc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine?
The InChIKey is HFTISHNIEMVXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13ClN4O2/c2*1-23-12-6-4-11(5-7-12)9-22-10-19-15-14(13-3-2-8-24-13)20-17(18)21-16(15)22/h2*2-8,10H,9H2,1H3.
What are the key properties of 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine?
2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine has a molecular weight of 681.54 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine is sourced from PubChem (CID 139060115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).