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

C25H36N8O2 — CID 67380153

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

2-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine (PubChem CID 67380153) has the molecular formula C25H36N8O2 and a molecular weight of 480.62 g/mol. Its IUPAC name is 2-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-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]octan-3-yl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
• PubChem CID: 67380153
• Molecular Formula: C25H36N8O2
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.30
• IUPAC Name: 2-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
• SMILES: CCCCCc1nc(Nc2ccc(N3CC4CCC(C3)N4)cn2)nc2[nH]c(C(=O)O)cc12.CNC
• InChI: InChI=1S/C23H29N7O2.C2H7N/c1-2-3-4-5-18-17-10-19(22(31)32)26-21(17)29-23(27-18)28-20-9-8-16(11-24-20)30-12-14-6-7-15(13-30)25-14;1-3-2/h8-11,14-15,25H,2-7,12-13H2,1H3,(H,31,32)(H2,24,26,27,28,29);3H,1-2H3
• InChIKey: XFTJQJMYIQFVGA-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 131.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	3.30
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]octan-3-yl)-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]octan-3-yl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine (CID 67380153) is 2-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-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]octan-3-yl)-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]octan-3-yl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine is CCCCCc1nc(Nc2ccc(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]octan-3-yl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?

The InChIKey is XFTJQJMYIQFVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2.C2H7N/c1-2-3-4-5-18-17-10-19(22(31)32)26-21(17)29-23(27-18)28-20-9-8-16(11-24-20)30-12-14-6-7-15(13-30)25-14;1-3-2/h8-11,14-15,25H,2-7,12-13H2,1H3,(H,31,32)(H2,24,26,27,28,29);3H,1-2H3.

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

2-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine has a molecular weight of 480.62 g/mol, XLogP of 3.30, 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]octan-3-yl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine is sourced from PubChem (CID 67380153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).