1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea

C26H34N8O4 — CID 91322036

About 1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea

1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea (PubChem CID 91322036) has the molecular formula C26H34N8O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea.

Molecular Properties

• Compound Name: 1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea
• PubChem CID: 91322036
• Molecular Formula: C26H34N8O4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.27
• IUPAC Name: 1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea
• SMILES: CC=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1N(C)C(=O)NC)c(=O)n2C
• InChI: InChI=1S/C26H34N8O4/c1-5-6-14-33-21-22(29-24(33)32-13-9-10-17(27)15-32)31(4)26(38)34(23(21)36)16-20(35)18-11-7-8-12-19(18)30(3)25(37)28-2/h5-8,11-12,17H,9-10,13-16,27H2,1-4H3,(H,28,37)/t17-/m1/s1
• InChIKey: LBGBVVSJBHPMKL-QGZVFWFLSA-N
• XLogP: 1.06
• TPSA: 140.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea?

The IUPAC name of 1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea (CID 91322036) is 1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea.

What is the SMILES notation for 1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea?

The canonical SMILES for 1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea is CC=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1N(C)C(=O)NC)c(=O)n2C.

What is the InChIKey of 1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea?

The InChIKey is LBGBVVSJBHPMKL-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H34N8O4/c1-5-6-14-33-21-22(29-24(33)32-13-9-10-17(27)15-32)31(4)26(38)34(23(21)36)16-20(35)18-11-7-8-12-19(18)30(3)25(37)28-2/h5-8,11-12,17H,9-10,13-16,27H2,1-4H3,(H,28,37)/t17-/m1/s1.

What are the key properties of 1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea?

1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea has a molecular weight of 522.61 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea is sourced from PubChem (CID 91322036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).