2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide

C37H42N6O4S — CID 170719553

About 2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide

2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide (PubChem CID 170719553) has the molecular formula C37H42N6O4S and a molecular weight of 666.85 g/mol. Its IUPAC name is 2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide
• PubChem CID: 170719553
• Molecular Formula: C37H42N6O4S
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.30
• IUPAC Name: 2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide
• SMILES: CC(C)C(=O)Nc1nc(OC(C)(C)C)c2ncn([C@H]3CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)CC(COS)O3)c2n1
• InChI: InChI=1S/C37H42N6O4S/c1-25(2)33(44)40-35-39-32-31(34(41-35)47-36(3,4)5)38-24-43(32)30-22-42(21-29(46-30)23-45-48)37(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,24-25,29-30,48H,21-23H2,1-5H3,(H,39,40,41,44)/t29?,30-/m1/s1
• InChIKey: CWHPYKWNUGPWNI-BDCODIICSA-N
• XLogP: 6.65
• TPSA: 103.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide?

The IUPAC name of 2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide (CID 170719553) is 2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide.

What is the SMILES notation for 2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide?

The canonical SMILES for 2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide is CC(C)C(=O)Nc1nc(OC(C)(C)C)c2ncn([C@H]3CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)CC(COS)O3)c2n1.

What is the InChIKey of 2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide?

The InChIKey is CWHPYKWNUGPWNI-BDCODIICSA-N. The full InChI is InChI=1S/C37H42N6O4S/c1-25(2)33(44)40-35-39-32-31(34(41-35)47-36(3,4)5)38-24-43(32)30-22-42(21-29(46-30)23-45-48)37(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,24-25,29-30,48H,21-23H2,1-5H3,(H,39,40,41,44)/t29?,30-/m1/s1.

What are the key properties of 2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide?

2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide has a molecular weight of 666.85 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[6-[(2-methylpropan-2-yl)oxy]-9-[(2R)-6-(sulfanyloxymethyl)-4-tritylmorpholin-2-yl]purin-2-yl]propanamide is sourced from PubChem (CID 170719553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).