3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohex-3-en-1-yl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one

C30H40N8O2 — CID 134819570

About 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohex-3-en-1-yl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohex-3-en-1-yl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819570) has the molecular formula C30H40N8O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohex-3-en-1-yl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohex-3-en-1-yl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819570
• Molecular Formula: C30H40N8O2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.33
• IUPAC Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohex-3-en-1-yl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CCC1=CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
• InChI: InChI=1S/C30H40N8O2/c1-5-19-9-11-20(12-10-19)16-38-24-25(32-18(4)21-7-6-8-21)33-27(28-36-30(39)40-37-28)34-26(24)35-29(38)23-15-22(17(2)3)13-14-31-23/h9,13-15,17-18,20-21,28,37H,5-8,10-12,16H2,1-4H3,(H,36,39)(H,32,33,34)/t18-,20?,28?/m1/s1
• InChIKey: VNZOESSTNZZZFY-DJDOIBDTSA-N
• XLogP: 5.99
• TPSA: 118.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohex-3-en-1-yl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819570) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohex-3-en-1-yl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one.

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

The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohex-3-en-1-yl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one is CCC1=CCC(Cn2c(-c3cc(C(C)C)ccn3)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-ethylcyclohex-3-en-1-yl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The InChIKey is VNZOESSTNZZZFY-DJDOIBDTSA-N. The full InChI is InChI=1S/C30H40N8O2/c1-5-19-9-11-20(12-10-19)16-38-24-25(32-18(4)21-7-6-8-21)33-27(28-36-30(39)40-37-28)34-26(24)35-29(38)23-15-22(17(2)3)13-14-31-23/h9,13-15,17-18,20-21,28,37H,5-8,10-12,16H2,1-4H3,(H,36,39)(H,32,33,34)/t18-,20?,28?/m1/s1.

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohex-3-en-1-yl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 544.70 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohex-3-en-1-yl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).