3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine

C21H26N4O2 — CID 70030770

IUPAC3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine
SMILESCOc1ccc(Cn2cncc3nc(C(C)C)nc2-3)cc1OC1CCCC1
InChIInChI=1S/C21H26N4O2/c1-14(2)20-23-17-11-22-13-25(21(17)24-20)12-15-8-9-18(26-3)19(10-15)27-16-6-4-5-7-16/h8-11,13-14,16H,4-7,12H2,1-3H3
InChIKeyXMXJOSUMNCCBIL-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.28
Rot. Bonds6

About 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine (PubChem CID 70030770) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine.

Molecular Properties

Compound Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine
PubChem CID70030770
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine
SMILESCOc1ccc(Cn2cncc3nc(C(C)C)nc2-3)cc1OC1CCCC1
InChIInChI=1S/C21H26N4O2/c1-14(2)20-23-17-11-22-13-25(21(17)24-20)12-15-8-9-18(26-3)19(10-15)27-16-6-4-5-7-16/h8-11,13-14,16H,4-7,12H2,1-3H3
InChIKeyXMXJOSUMNCCBIL-UHFFFAOYSA-N
XLogP4.28
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine?
The IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine (CID 70030770) is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine.
What is the SMILES notation for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine?
The canonical SMILES for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine is COc1ccc(Cn2cncc3nc(C(C)C)nc2-3)cc1OC1CCCC1.
What is the InChIKey of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine?
The InChIKey is XMXJOSUMNCCBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-14(2)20-23-17-11-22-13-25(21(17)24-20)12-15-8-9-18(26-3)19(10-15)27-16-6-4-5-7-16/h8-11,13-14,16H,4-7,12H2,1-3H3.
What are the key properties of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine?
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine has a molecular weight of 366.47 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine is sourced from PubChem (CID 70030770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).