7-ethynyl-1-methyl-5-(3-methylbut-2-enyl)-3-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-2,4-dione

C26H28N6O3 — CID 143491493

About 7-ethynyl-1-methyl-5-(3-methylbut-2-enyl)-3-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-2,4-dione

7-ethynyl-1-methyl-5-(3-methylbut-2-enyl)-3-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 143491493) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 7-ethynyl-1-methyl-5-(3-methylbut-2-enyl)-3-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 7-ethynyl-1-methyl-5-(3-methylbut-2-enyl)-3-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 143491493
• Molecular Formula: C26H28N6O3
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.22
• IUPAC Name: 7-ethynyl-1-methyl-5-(3-methylbut-2-enyl)-3-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-2,4-dione
• SMILES: C#Cc1c(N2CCCCC2)n(CC=C(C)C)c2c(=O)n(Cc3nc4ncccc4o3)c(=O)n(C)c12
• InChI: InChI=1S/C26H28N6O3/c1-5-18-21-22(31(15-11-17(2)3)24(18)30-13-7-6-8-14-30)25(33)32(26(34)29(21)4)16-20-28-23-19(35-20)10-9-12-27-23/h1,9-12H,6-8,13-16H2,2-4H3
• InChIKey: KVWGLDATPDBWLQ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 91.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-ethynyl-1-methyl-5-(3-methylbut-2-enyl)-3-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 7-ethynyl-1-methyl-5-(3-methylbut-2-enyl)-3-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-2,4-dione (CID 143491493) is 7-ethynyl-1-methyl-5-(3-methylbut-2-enyl)-3-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 7-ethynyl-1-methyl-5-(3-methylbut-2-enyl)-3-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 7-ethynyl-1-methyl-5-(3-methylbut-2-enyl)-3-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-2,4-dione is C#Cc1c(N2CCCCC2)n(CC=C(C)C)c2c(=O)n(Cc3nc4ncccc4o3)c(=O)n(C)c12.

What is the InChIKey of 7-ethynyl-1-methyl-5-(3-methylbut-2-enyl)-3-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-2,4-dione?

The InChIKey is KVWGLDATPDBWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-5-18-21-22(31(15-11-17(2)3)24(18)30-13-7-6-8-14-30)25(33)32(26(34)29(21)4)16-20-28-23-19(35-20)10-9-12-27-23/h1,9-12H,6-8,13-16H2,2-4H3.

What are the key properties of 7-ethynyl-1-methyl-5-(3-methylbut-2-enyl)-3-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-2,4-dione?

7-ethynyl-1-methyl-5-(3-methylbut-2-enyl)-3-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 472.55 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethynyl-1-methyl-5-(3-methylbut-2-enyl)-3-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 143491493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).