2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-4-heptyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine

C27H38N8O3 — CID 67377383

About 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-4-heptyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine

2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-4-heptyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine (PubChem CID 67377383) has the molecular formula C27H38N8O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-4-heptyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine.

Molecular Properties

• Compound Name: 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-4-heptyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
• PubChem CID: 67377383
• Molecular Formula: C27H38N8O3
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.31
• IUPAC Name: 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-4-heptyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
• SMILES: CCCCCCCc1nc(Nc2ccc(C(=O)N3CC4CC3CN4)cn2)nc2[nH]c(C(=O)O)cc12.CNC
• InChI: InChI=1S/C25H31N7O3.C2H7N/c1-2-3-4-5-6-7-19-18-11-20(24(34)35)28-22(18)31-25(29-19)30-21-9-8-15(12-27-21)23(33)32-14-16-10-17(32)13-26-16;1-3-2/h8-9,11-12,16-17,26H,2-7,10,13-14H2,1H3,(H,34,35)(H2,27,28,29,30,31);3H,1-2H3
• InChIKey: WMGJBTDPWKZGGW-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 148.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.33
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-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-4-heptyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?

The IUPAC name of 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-4-heptyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine (CID 67377383) is 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-4-heptyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine.

What is the SMILES notation for 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-4-heptyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?

The canonical SMILES for 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-4-heptyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine is CCCCCCCc1nc(Nc2ccc(C(=O)N3CC4CC3CN4)cn2)nc2[nH]c(C(=O)O)cc12.CNC.

What is the InChIKey of 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-4-heptyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?

The InChIKey is WMGJBTDPWKZGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3.C2H7N/c1-2-3-4-5-6-7-19-18-11-20(24(34)35)28-22(18)31-25(29-19)30-21-9-8-15(12-27-21)23(33)32-14-16-10-17(32)13-26-16;1-3-2/h8-9,11-12,16-17,26H,2-7,10,13-14H2,1H3,(H,34,35)(H2,27,28,29,30,31);3H,1-2H3.

What are the key properties of 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-4-heptyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?

2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-4-heptyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine has a molecular weight of 522.65 g/mol, XLogP of 3.33, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-4-heptyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine is sourced from PubChem (CID 67377383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).