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

C27H42N8O3 — CID 134819573

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[1-(4-methylcyclohexyl)ethyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819573) has the molecular formula C27H42N8O3 and a molecular weight of 526.69 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[1-(4-methylcyclohexyl)ethyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[1-(4-methylcyclohexyl)ethyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819573
• Molecular Formula: C27H42N8O3
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.34
• IUPAC Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[1-(4-methylcyclohexyl)ethyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC1CCC(C(C)n2c(N3CCOC[C@H]3C)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
• InChI: InChI=1S/C27H42N8O3/c1-15-8-10-20(11-9-15)18(4)35-21-22(28-17(3)19-6-5-7-19)29-24(25-32-27(36)38-33-25)30-23(21)31-26(35)34-12-13-37-14-16(34)2/h15-20,25,33H,5-14H2,1-4H3,(H,32,36)(H,28,29,30)/t15?,16-,17-,18?,20?,25?/m1/s1
• InChIKey: IQSPVFAYKWPTKY-PUWZSDIASA-N
• XLogP: 4.28
• TPSA: 118.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	4.28
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-[1-(4-methylcyclohexyl)ethyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[1-(4-methylcyclohexyl)ethyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819573) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[1-(4-methylcyclohexyl)ethyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

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

The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[1-(4-methylcyclohexyl)ethyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(C(C)n2c(N3CCOC[C@H]3C)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1.

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

The InChIKey is IQSPVFAYKWPTKY-PUWZSDIASA-N. The full InChI is InChI=1S/C27H42N8O3/c1-15-8-10-20(11-9-15)18(4)35-21-22(28-17(3)19-6-5-7-19)29-24(25-32-27(36)38-33-25)30-23(21)31-26(35)34-12-13-37-14-16(34)2/h15-20,25,33H,5-14H2,1-4H3,(H,32,36)(H,28,29,30)/t15?,16-,17-,18?,20?,25?/m1/s1.

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[1-(4-methylcyclohexyl)ethyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 526.69 g/mol, XLogP of 4.28, 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-[1-(4-methylcyclohexyl)ethyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).