3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(pyrimidin-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

C27H36N10O2 — CID 136955011

About 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(pyrimidin-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(pyrimidin-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136955011) has the molecular formula C27H36N10O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(pyrimidin-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(pyrimidin-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 136955011
• Molecular Formula: C27H36N10O2
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.30
• IUPAC Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(pyrimidin-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC1CCC(Cn2c(N(C)Cc3ccncn3)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1
• InChI: InChI=1S/C27H36N10O2/c1-16-7-9-18(10-8-16)13-37-21-22(30-17(2)19-5-4-6-19)31-24(25-34-27(38)39-35-25)32-23(21)33-26(37)36(3)14-20-11-12-28-15-29-20/h11-12,15-19H,4-10,13-14H2,1-3H3,(H,30,31,32)(H,34,35,38)/t16?,17-,18?/m1/s1
• InChIKey: IGALAXBDMLOEGP-LXPRWKDFSA-N
• XLogP: 4.02
• TPSA: 143.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
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-[methyl(pyrimidin-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(pyrimidin-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 136955011) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(pyrimidin-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(pyrimidin-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is CC1CCC(Cn2c(N(C)Cc3ccncn3)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1.

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

The InChIKey is IGALAXBDMLOEGP-LXPRWKDFSA-N. The full InChI is InChI=1S/C27H36N10O2/c1-16-7-9-18(10-8-16)13-37-21-22(30-17(2)19-5-4-6-19)31-24(25-34-27(38)39-35-25)32-23(21)33-26(37)36(3)14-20-11-12-28-15-29-20/h11-12,15-19H,4-10,13-14H2,1-3H3,(H,30,31,32)(H,34,35,38)/t16?,17-,18?/m1/s1.

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(pyrimidin-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 532.65 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 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-[methyl(pyrimidin-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136955011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).