2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]-2-pyridinyl]acetamide

C22H23N9O3 — CID 123794923

About 2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]-2-pyridinyl]acetamide

2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]-2-pyridinyl]acetamide (PubChem CID 123794923) has the molecular formula C22H23N9O3 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]-2-pyridinyl]acetamide
• PubChem CID: 123794923
• Molecular Formula: C22H23N9O3
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.19
• IUPAC Name: 2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]-2-pyridinyl]acetamide
• SMILES: CC1CCCN1c1ncc(-c2cccc(NC(=O)Cn3cnc4[nH]c(=O)n(C)c(=O)c43)n2)cn1
• InChI: InChI=1S/C22H23N9O3/c1-13-5-4-8-31(13)21-23-9-14(10-24-21)15-6-3-7-16(26-15)27-17(32)11-30-12-25-19-18(30)20(33)29(2)22(34)28-19/h3,6-7,9-10,12-13H,4-5,8,11H2,1-2H3,(H,28,34)(H,26,27,32)
• InChIKey: GBGXYBXYGSCLFH-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 143.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]-2-pyridinyl]acetamide?

The IUPAC name of 2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]-2-pyridinyl]acetamide (CID 123794923) is 2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]-2-pyridinyl]acetamide.

What is the SMILES notation for 2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]-2-pyridinyl]acetamide?

The canonical SMILES for 2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]-2-pyridinyl]acetamide is CC1CCCN1c1ncc(-c2cccc(NC(=O)Cn3cnc4[nH]c(=O)n(C)c(=O)c43)n2)cn1.

What is the InChIKey of 2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]-2-pyridinyl]acetamide?

The InChIKey is GBGXYBXYGSCLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O3/c1-13-5-4-8-31(13)21-23-9-14(10-24-21)15-6-3-7-16(26-15)27-17(32)11-30-12-25-19-18(30)20(33)29(2)22(34)28-19/h3,6-7,9-10,12-13H,4-5,8,11H2,1-2H3,(H,28,34)(H,26,27,32).

What are the key properties of 2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]-2-pyridinyl]acetamide?

2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]-2-pyridinyl]acetamide has a molecular weight of 461.49 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-[6-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 123794923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).