2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one

C26H38N6O4 — CID 172612744

About 2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one

2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one (PubChem CID 172612744) has the molecular formula C26H38N6O4 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one
• PubChem CID: 172612744
• Molecular Formula: C26H38N6O4
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.30
• IUPAC Name: 2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one
• SMILES: CCC/C(C(=O)c1nc(O[C@@H](C)[C@@H]2CCCN2C)c2c(n1)n(C)c(=O)n2C)=C(/N)[C@H]1CCCCC1=O
• InChI: InChI=1S/C26H38N6O4/c1-6-10-17(20(27)16-11-7-8-13-19(16)33)22(34)23-28-24-21(31(4)26(35)32(24)5)25(29-23)36-15(2)18-12-9-14-30(18)3/h15-16,18H,6-14,27H2,1-5H3/b20-17-/t15-,16-,18-/m0/s1
• InChIKey: HTCLJKFECZGWOS-XQOGNLNBSA-N
• XLogP: 2.48
• TPSA: 125.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one?

The IUPAC name of 2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one (CID 172612744) is 2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one.

What is the SMILES notation for 2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one?

The canonical SMILES for 2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one is CCC/C(C(=O)c1nc(O[C@@H](C)[C@@H]2CCCN2C)c2c(n1)n(C)c(=O)n2C)=C(/N)[C@H]1CCCCC1=O.

What is the InChIKey of 2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one?

The InChIKey is HTCLJKFECZGWOS-XQOGNLNBSA-N. The full InChI is InChI=1S/C26H38N6O4/c1-6-10-17(20(27)16-11-7-8-13-19(16)33)22(34)23-28-24-21(31(4)26(35)32(24)5)25(29-23)36-15(2)18-12-9-14-30(18)3/h15-16,18H,6-14,27H2,1-5H3/b20-17-/t15-,16-,18-/m0/s1.

What are the key properties of 2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one?

2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one has a molecular weight of 498.63 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one is sourced from PubChem (CID 172612744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).