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

C26H37N9O2S — CID 134819396

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819396) has the molecular formula C26H37N9O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethylamino]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-(1,3-thiazol-4-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819396
• Molecular Formula: C26H37N9O2S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.28
• IUPAC Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC1CCC(Cn2c(NC(C)c3cscn3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
• InChI: InChI=1S/C26H37N9O2S/c1-14-7-9-17(10-8-14)11-35-20-21(28-15(2)18-5-4-6-18)30-23(24-33-26(36)37-34-24)31-22(20)32-25(35)29-16(3)19-12-38-13-27-19/h12-18,24,34H,4-11H2,1-3H3,(H,33,36)(H2,28,29,30,31,32)/t14?,15-,16?,17?,24?/m1/s1
• InChIKey: YRUCBMFZBDAPTN-OPRWMTNKSA-N
• XLogP: 5.13
• TPSA: 130.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethylamino]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-(1,3-thiazol-4-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819396) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethylamino]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-(1,3-thiazol-4-yl)ethylamino]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-(1,3-thiazol-4-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(NC(C)c3cscn3)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-(1,3-thiazol-4-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The InChIKey is YRUCBMFZBDAPTN-OPRWMTNKSA-N. The full InChI is InChI=1S/C26H37N9O2S/c1-14-7-9-17(10-8-14)11-35-20-21(28-15(2)18-5-4-6-18)30-23(24-33-26(36)37-34-24)31-22(20)32-25(35)29-16(3)19-12-38-13-27-19/h12-18,24,34H,4-11H2,1-3H3,(H,33,36)(H2,28,29,30,31,32)/t14?,15-,16?,17?,24?/m1/s1.

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 539.71 g/mol, XLogP of 5.13, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).