2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol

C38H46N6O4S — CID 22115778

About 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol

2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol (PubChem CID 22115778) has the molecular formula C38H46N6O4S and a molecular weight of 682.89 g/mol. Its IUPAC name is 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol
• PubChem CID: 22115778
• Molecular Formula: C38H46N6O4S
• Molecular Weight: 682.89 g/mol
• Exact Mass: 682.33
• IUPAC Name: 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol
• SMILES: CCCCNc1nc(SCCC)nc2c1nnn2C1CC(O)C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1
• InChI: InChI=1S/C38H46N6O4S/c1-5-7-21-39-35-34-36(41-37(40-35)49-22-6-2)44(43-42-34)30-23-26(33(45)24-30)25-48-38(27-11-9-8-10-12-27,28-13-17-31(46-3)18-14-28)29-15-19-32(47-4)20-16-29/h8-20,26,30,33,45H,5-7,21-25H2,1-4H3,(H,39,40,41)
• InChIKey: CXSUPNQFVVUMAC-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.89
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol?

The IUPAC name of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol (CID 22115778) is 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol.

What is the SMILES notation for 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol?

The canonical SMILES for 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol is CCCCNc1nc(SCCC)nc2c1nnn2C1CC(O)C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1.

What is the InChIKey of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol?

The InChIKey is CXSUPNQFVVUMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O4S/c1-5-7-21-39-35-34-36(41-37(40-35)49-22-6-2)44(43-42-34)30-23-26(33(45)24-30)25-48-38(27-11-9-8-10-12-27,28-13-17-31(46-3)18-14-28)29-15-19-32(47-4)20-16-29/h8-20,26,30,33,45H,5-7,21-25H2,1-4H3,(H,39,40,41).

What are the key properties of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol?

2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol has a molecular weight of 682.89 g/mol, XLogP of 7.27, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentan-1-ol is sourced from PubChem (CID 22115778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).