3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine

C26H31N5O3S — CID 135440182

About 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine (PubChem CID 135440182) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine.

Molecular Properties

• Compound Name: 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine
• PubChem CID: 135440182
• Molecular Formula: C26H31N5O3S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.21
• IUPAC Name: 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine
• SMILES: [H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)(C)OCc3ccsc3)[nH]c12
• InChI: InChI=1S/C26H31N5O3S/c1-26(2,33-14-18-10-11-35-15-18)25-29-22-23(27)28-16-31(24(22)30-25)13-17-8-9-20(32-3)21(12-17)34-19-6-4-5-7-19/h8-12,15-16,19,27H,4-7,13-14H2,1-3H3,(H,29,30)/b27-23-
• InChIKey: QSZLNMJWXOTEIW-VYIQYICTSA-N
• XLogP: 5.13
• TPSA: 98.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine?

The IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine (CID 135440182) is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine.

What is the SMILES notation for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine?

The canonical SMILES for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)(C)OCc3ccsc3)[nH]c12.

What is the InChIKey of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine?

The InChIKey is QSZLNMJWXOTEIW-VYIQYICTSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-26(2,33-14-18-10-11-35-15-18)25-29-22-23(27)28-16-31(24(22)30-25)13-17-8-9-20(32-3)21(12-17)34-19-6-4-5-7-19/h8-12,15-16,19,27H,4-7,13-14H2,1-3H3,(H,29,30)/b27-23-.

What are the key properties of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine?

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine has a molecular weight of 493.63 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-(thiophen-3-ylmethoxy)propan-2-yl]-7H-purin-6-imine is sourced from PubChem (CID 135440182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).