3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[3-(2-methylpropyl)morpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

C29H46N8O3 — CID 134819359

About 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[3-(2-methylpropyl)morpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[3-(2-methylpropyl)morpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819359) has the molecular formula C29H46N8O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[3-(2-methylpropyl)morpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[3-(2-methylpropyl)morpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819359
• Molecular Formula: C29H46N8O3
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.37
• IUPAC Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[3-(2-methylpropyl)morpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC(C)CC1COCCN1c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
• InChI: InChI=1S/C29H46N8O3/c1-17(2)14-22-16-39-13-12-36(22)28-33-25-23(37(28)15-20-10-8-18(3)9-11-20)24(30-19(4)21-6-5-7-21)31-26(32-25)27-34-29(38)40-35-27/h17-22,27,35H,5-16H2,1-4H3,(H,34,38)(H,30,31,32)/t18?,19-,20?,22?,27?/m1/s1
• InChIKey: FXMOUGWQJVMNFB-VPFCJXKCSA-N
• XLogP: 4.75
• TPSA: 118.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[3-(2-methylpropyl)morpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[3-(2-methylpropyl)morpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819359) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[3-(2-methylpropyl)morpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

What is the SMILES notation for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[3-(2-methylpropyl)morpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[3-(2-methylpropyl)morpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC(C)CC1COCCN1c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1.

What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[3-(2-methylpropyl)morpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The InChIKey is FXMOUGWQJVMNFB-VPFCJXKCSA-N. The full InChI is InChI=1S/C29H46N8O3/c1-17(2)14-22-16-39-13-12-36(22)28-33-25-23(37(28)15-20-10-8-18(3)9-11-20)24(30-19(4)21-6-5-7-21)31-26(32-25)27-34-29(38)40-35-27/h17-22,27,35H,5-16H2,1-4H3,(H,34,38)(H,30,31,32)/t18?,19-,20?,22?,27?/m1/s1.

What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[3-(2-methylpropyl)morpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[3-(2-methylpropyl)morpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 554.74 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[3-(2-methylpropyl)morpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).