2-[6-(3-methylphenyl)-2-[2-[3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenoxy]morpholin-4-yl]purin-9-yl]acetonitrile

C41H39N11O3 — CID 143785485

About 2-[6-(3-methylphenyl)-2-[2-[3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenoxy]morpholin-4-yl]purin-9-yl]acetonitrile

2-[6-(3-methylphenyl)-2-[2-[3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenoxy]morpholin-4-yl]purin-9-yl]acetonitrile (PubChem CID 143785485) has the molecular formula C41H39N11O3 and a molecular weight of 733.84 g/mol. Its IUPAC name is 2-[6-(3-methylphenyl)-2-[2-[3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenoxy]morpholin-4-yl]purin-9-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-(3-methylphenyl)-2-[2-[3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenoxy]morpholin-4-yl]purin-9-yl]acetonitrile
• PubChem CID: 143785485
• Molecular Formula: C41H39N11O3
• Molecular Weight: 733.84 g/mol
• Exact Mass: 733.32
• IUPAC Name: 2-[6-(3-methylphenyl)-2-[2-[3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenoxy]morpholin-4-yl]purin-9-yl]acetonitrile
• SMILES: Cc1cccc(-c2nc(N3CCOC(Oc4cccc(-c5nc(N6CCOCC6)nc6c5ncn6C(C)c5ccccc5)c4)C3)nc3c2ncn3CC#N)c1
• InChI: InChI=1S/C41H39N11O3/c1-27-8-6-11-30(22-27)34-36-38(51(15-14-42)25-43-36)47-41(46-34)50-18-21-54-33(24-50)55-32-13-7-12-31(23-32)35-37-39(48-40(45-35)49-16-19-53-20-17-49)52(26-44-37)28(2)29-9-4-3-5-10-29/h3-13,22-23,25-26,28,33H,15-21,24H2,1-2H3
• InChIKey: ABCCEBWCYCTCHL-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 145.16 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.84
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methylphenyl)-2-[2-[3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenoxy]morpholin-4-yl]purin-9-yl]acetonitrile?

The IUPAC name of 2-[6-(3-methylphenyl)-2-[2-[3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenoxy]morpholin-4-yl]purin-9-yl]acetonitrile (CID 143785485) is 2-[6-(3-methylphenyl)-2-[2-[3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenoxy]morpholin-4-yl]purin-9-yl]acetonitrile.

What is the SMILES notation for 2-[6-(3-methylphenyl)-2-[2-[3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenoxy]morpholin-4-yl]purin-9-yl]acetonitrile?

The canonical SMILES for 2-[6-(3-methylphenyl)-2-[2-[3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenoxy]morpholin-4-yl]purin-9-yl]acetonitrile is Cc1cccc(-c2nc(N3CCOC(Oc4cccc(-c5nc(N6CCOCC6)nc6c5ncn6C(C)c5ccccc5)c4)C3)nc3c2ncn3CC#N)c1.

What is the InChIKey of 2-[6-(3-methylphenyl)-2-[2-[3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenoxy]morpholin-4-yl]purin-9-yl]acetonitrile?

The InChIKey is ABCCEBWCYCTCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N11O3/c1-27-8-6-11-30(22-27)34-36-38(51(15-14-42)25-43-36)47-41(46-34)50-18-21-54-33(24-50)55-32-13-7-12-31(23-32)35-37-39(48-40(45-35)49-16-19-53-20-17-49)52(26-44-37)28(2)29-9-4-3-5-10-29/h3-13,22-23,25-26,28,33H,15-21,24H2,1-2H3.

What are the key properties of 2-[6-(3-methylphenyl)-2-[2-[3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenoxy]morpholin-4-yl]purin-9-yl]acetonitrile?

2-[6-(3-methylphenyl)-2-[2-[3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenoxy]morpholin-4-yl]purin-9-yl]acetonitrile has a molecular weight of 733.84 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-methylphenyl)-2-[2-[3-[2-morpholin-4-yl-9-(1-phenylethyl)purin-6-yl]phenoxy]morpholin-4-yl]purin-9-yl]acetonitrile is sourced from PubChem (CID 143785485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).