2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine

C26H36N8O3 — CID 67377182

About 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine

2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine (PubChem CID 67377182) has the molecular formula C26H36N8O3 and a molecular weight of 508.63 g/mol. Its IUPAC name is 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine.

Molecular Properties

• Compound Name: 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
• PubChem CID: 67377182
• Molecular Formula: C26H36N8O3
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.29
• IUPAC Name: 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
• SMILES: CCCCCc1nc(Nc2ccc(C(=O)N3CC4CCC(C3)N4)cn2)nc2[nH]c(C(=O)O)cc12.CNC
• InChI: InChI=1S/C24H29N7O3.C2H7N/c1-2-3-4-5-18-17-10-19(23(33)34)27-21(17)30-24(28-18)29-20-9-6-14(11-25-20)22(32)31-12-15-7-8-16(13-31)26-15;1-3-2/h6,9-11,15-16,26H,2-5,7-8,12-13H2,1H3,(H,33,34)(H2,25,27,28,29,30);3H,1-2H3
• InChIKey: KMIBIXLIOJGJSW-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 148.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?

The IUPAC name of 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine (CID 67377182) is 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine.

What is the SMILES notation for 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?

The canonical SMILES for 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine is CCCCCc1nc(Nc2ccc(C(=O)N3CC4CCC(C3)N4)cn2)nc2[nH]c(C(=O)O)cc12.CNC.

What is the InChIKey of 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?

The InChIKey is KMIBIXLIOJGJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3.C2H7N/c1-2-3-4-5-18-17-10-19(23(33)34)27-21(17)30-24(28-18)29-20-9-6-14(11-25-20)22(32)31-12-15-7-8-16(13-31)26-15;1-3-2/h6,9-11,15-16,26H,2-5,7-8,12-13H2,1H3,(H,33,34)(H2,25,27,28,29,30);3H,1-2H3.

What are the key properties of 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?

2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine has a molecular weight of 508.63 g/mol, XLogP of 2.94, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine is sourced from PubChem (CID 67377182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).