6-chloro-9-[(4-methoxyphenyl)methyl]-2-prop-1-ynylpurine;6-(furan-2-yl)-2-iodo-9-[(4-methylphenyl)methyl]purine;4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol;9-[(4-methoxyphenyl)methyl]-2,6-bis(prop-1-ynyl)purine

C71H56ClIN16O5 — CID 159458978

About 6-chloro-9-[(4-methoxyphenyl)methyl]-2-prop-1-ynylpurine;6-(furan-2-yl)-2-iodo-9-[(4-methylphenyl)methyl]purine;4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol;9-[(4-methoxyphenyl)methyl]-2,6-bis(prop-1-ynyl)purine

6-chloro-9-[(4-methoxyphenyl)methyl]-2-prop-1-ynylpurine;6-(furan-2-yl)-2-iodo-9-[(4-methylphenyl)methyl]purine;4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol;9-[(4-methoxyphenyl)methyl]-2,6-bis(prop-1-ynyl)purine (PubChem CID 159458978) has the molecular formula C71H56ClIN16O5 and a molecular weight of 1375.69 g/mol. Its IUPAC name is 6-chloro-9-[(4-methoxyphenyl)methyl]-2-prop-1-ynylpurine;6-(furan-2-yl)-2-iodo-9-[(4-methylphenyl)methyl]purine;4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol;9-[(4-methoxyphenyl)methyl]-2,6-bis(prop-1-ynyl)purine.

Molecular Properties

• Compound Name: 6-chloro-9-[(4-methoxyphenyl)methyl]-2-prop-1-ynylpurine;6-(furan-2-yl)-2-iodo-9-[(4-methylphenyl)methyl]purine;4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol;9-[(4-methoxyphenyl)methyl]-2,6-bis(prop-1-ynyl)purine
• PubChem CID: 159458978
• Molecular Formula: C71H56ClIN16O5
• Molecular Weight: 1375.69 g/mol
• Exact Mass: 1374.34
• IUPAC Name: 6-chloro-9-[(4-methoxyphenyl)methyl]-2-prop-1-ynylpurine;6-(furan-2-yl)-2-iodo-9-[(4-methylphenyl)methyl]purine;4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol;9-[(4-methoxyphenyl)methyl]-2,6-bis(prop-1-ynyl)purine
• SMILES: CC#Cc1nc(-c2ccco2)c2ncn(Cc3ccc(O)cc3)c2n1.CC#Cc1nc(C#CC)c2ncn(Cc3ccc(OC)cc3)c2n1.CC#Cc1nc(Cl)c2ncn(Cc3ccc(OC)cc3)c2n1.Cc1ccc(Cn2cnc3c(-c4ccco4)nc(I)nc32)cc1
• InChI: InChI=1S/C19H14N4O2.C19H16N4O.C17H13IN4O.C16H13ClN4O/c1-2-4-16-21-17(15-5-3-10-25-15)18-19(22-16)23(12-20-18)11-13-6-8-14(24)9-7-13;1-4-6-16-18-19(22-17(21-16)7-5-2)23(13-20-18)12-14-8-10-15(24-3)11-9-14;1-11-4-6-12(7-5-11)9-22-10-19-15-14(13-3-2-8-23-13)20-17(18)21-16(15)22;1-3-4-13-19-15(17)14-16(20-13)21(10-18-14)9-11-5-7-12(22-2)8-6-11/h3,5-10,12,24H,11H2,1H3;8-11,13H,12H2,1-3H3;2-8,10H,9H2,1H3;5-8,10H,9H2,1-2H3
• InChIKey: LUIOXKDEWQWOQL-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 239.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.69
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(4-methoxyphenyl)methyl]-2-prop-1-ynylpurine;6-(furan-2-yl)-2-iodo-9-[(4-methylphenyl)methyl]purine;4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol;9-[(4-methoxyphenyl)methyl]-2,6-bis(prop-1-ynyl)purine?

The IUPAC name of 6-chloro-9-[(4-methoxyphenyl)methyl]-2-prop-1-ynylpurine;6-(furan-2-yl)-2-iodo-9-[(4-methylphenyl)methyl]purine;4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol;9-[(4-methoxyphenyl)methyl]-2,6-bis(prop-1-ynyl)purine (CID 159458978) is 6-chloro-9-[(4-methoxyphenyl)methyl]-2-prop-1-ynylpurine;6-(furan-2-yl)-2-iodo-9-[(4-methylphenyl)methyl]purine;4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol;9-[(4-methoxyphenyl)methyl]-2,6-bis(prop-1-ynyl)purine.

What is the SMILES notation for 6-chloro-9-[(4-methoxyphenyl)methyl]-2-prop-1-ynylpurine;6-(furan-2-yl)-2-iodo-9-[(4-methylphenyl)methyl]purine;4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol;9-[(4-methoxyphenyl)methyl]-2,6-bis(prop-1-ynyl)purine?

The canonical SMILES for 6-chloro-9-[(4-methoxyphenyl)methyl]-2-prop-1-ynylpurine;6-(furan-2-yl)-2-iodo-9-[(4-methylphenyl)methyl]purine;4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol;9-[(4-methoxyphenyl)methyl]-2,6-bis(prop-1-ynyl)purine is CC#Cc1nc(-c2ccco2)c2ncn(Cc3ccc(O)cc3)c2n1.CC#Cc1nc(C#CC)c2ncn(Cc3ccc(OC)cc3)c2n1.CC#Cc1nc(Cl)c2ncn(Cc3ccc(OC)cc3)c2n1.Cc1ccc(Cn2cnc3c(-c4ccco4)nc(I)nc32)cc1.

What is the InChIKey of 6-chloro-9-[(4-methoxyphenyl)methyl]-2-prop-1-ynylpurine;6-(furan-2-yl)-2-iodo-9-[(4-methylphenyl)methyl]purine;4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol;9-[(4-methoxyphenyl)methyl]-2,6-bis(prop-1-ynyl)purine?

The InChIKey is LUIOXKDEWQWOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2.C19H16N4O.C17H13IN4O.C16H13ClN4O/c1-2-4-16-21-17(15-5-3-10-25-15)18-19(22-16)23(12-20-18)11-13-6-8-14(24)9-7-13;1-4-6-16-18-19(22-17(21-16)7-5-2)23(13-20-18)12-14-8-10-15(24-3)11-9-14;1-11-4-6-12(7-5-11)9-22-10-19-15-14(13-3-2-8-23-13)20-17(18)21-16(15)22;1-3-4-13-19-15(17)14-16(20-13)21(10-18-14)9-11-5-7-12(22-2)8-6-11/h3,5-10,12,24H,11H2,1H3;8-11,13H,12H2,1-3H3;2-8,10H,9H2,1H3;5-8,10H,9H2,1-2H3.

What are the key properties of 6-chloro-9-[(4-methoxyphenyl)methyl]-2-prop-1-ynylpurine;6-(furan-2-yl)-2-iodo-9-[(4-methylphenyl)methyl]purine;4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol;9-[(4-methoxyphenyl)methyl]-2,6-bis(prop-1-ynyl)purine?

6-chloro-9-[(4-methoxyphenyl)methyl]-2-prop-1-ynylpurine;6-(furan-2-yl)-2-iodo-9-[(4-methylphenyl)methyl]purine;4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol;9-[(4-methoxyphenyl)methyl]-2,6-bis(prop-1-ynyl)purine has a molecular weight of 1375.69 g/mol, XLogP of 12.79, 12 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-9-[(4-methoxyphenyl)methyl]-2-prop-1-ynylpurine;6-(furan-2-yl)-2-iodo-9-[(4-methylphenyl)methyl]purine;4-[[6-(furan-2-yl)-2-prop-1-ynylpurin-9-yl]methyl]phenol;9-[(4-methoxyphenyl)methyl]-2,6-bis(prop-1-ynyl)purine is sourced from PubChem (CID 159458978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).