3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine

C30H37N5O5 — CID 135404359

About 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine (PubChem CID 135404359) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine.

Molecular Properties

• Compound Name: 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine
• PubChem CID: 135404359
• Molecular Formula: C30H37N5O5
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.28
• IUPAC Name: 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine
• SMILES: [H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)COCc3ccc(OC)c(OC)c3)[nH]c12
• InChI: InChI=1S/C30H37N5O5/c1-19(16-39-17-21-10-12-23(36-2)25(14-21)38-4)29-33-27-28(31)32-18-35(30(27)34-29)15-20-9-11-24(37-3)26(13-20)40-22-7-5-6-8-22/h9-14,18-19,22,31H,5-8,15-17H2,1-4H3,(H,33,34)/b31-28-
• InChIKey: RDQUZAPGNFAWHV-PNOGMODKSA-N
• XLogP: 4.95
• TPSA: 116.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine?

The IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine (CID 135404359) is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine.

What is the SMILES notation for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine?

The canonical SMILES for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)COCc3ccc(OC)c(OC)c3)[nH]c12.

What is the InChIKey of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine?

The InChIKey is RDQUZAPGNFAWHV-PNOGMODKSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-19(16-39-17-21-10-12-23(36-2)25(14-21)38-4)29-33-27-28(31)32-18-35(30(27)34-29)15-20-9-11-24(37-3)26(13-20)40-22-7-5-6-8-22/h9-14,18-19,22,31H,5-8,15-17H2,1-4H3,(H,33,34)/b31-28-.

What are the key properties of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine?

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine has a molecular weight of 547.66 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-6-imine is sourced from PubChem (CID 135404359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).