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

C26H40N8O3 — CID 134819409

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(1,4-oxazepan-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819409) has the molecular formula C26H40N8O3 and a molecular weight of 512.66 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(1,4-oxazepan-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-(1,4-oxazepan-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819409
• Molecular Formula: C26H40N8O3
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.32
• IUPAC Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(1,4-oxazepan-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC1CCC(Cn2c(N3CCCOCC3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
• InChI: InChI=1S/C26H40N8O3/c1-16-7-9-18(10-8-16)15-34-20-21(27-17(2)19-5-3-6-19)28-23(24-31-26(35)37-32-24)29-22(20)30-25(34)33-11-4-13-36-14-12-33/h16-19,24,32H,3-15H2,1-2H3,(H,31,35)(H,27,28,29)/t16?,17-,18?,24?/m1/s1
• InChIKey: PQKVJTPFMIMETH-CIUXWSCDSA-N
• XLogP: 3.72
• TPSA: 118.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	3.72
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-(1,4-oxazepan-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-(1,4-oxazepan-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819409) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(1,4-oxazepan-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-(1,4-oxazepan-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-(1,4-oxazepan-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCCOCC3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1.

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

The InChIKey is PQKVJTPFMIMETH-CIUXWSCDSA-N. The full InChI is InChI=1S/C26H40N8O3/c1-16-7-9-18(10-8-16)15-34-20-21(27-17(2)19-5-3-6-19)28-23(24-31-26(35)37-32-24)29-22(20)30-25(34)33-11-4-13-36-14-12-33/h16-19,24,32H,3-15H2,1-2H3,(H,31,35)(H,27,28,29)/t16?,17-,18?,24?/m1/s1.

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(1,4-oxazepan-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 512.66 g/mol, XLogP of 3.72, 7 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-(1,4-oxazepan-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).