7-cyclohexyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C24H27N7O3 — CID 67356042

About 7-cyclohexyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

7-cyclohexyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 67356042) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 7-cyclohexyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 7-cyclohexyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 67356042
• Molecular Formula: C24H27N7O3
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.22
• IUPAC Name: 7-cyclohexyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: O=C(O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC4CN5)cn3)nc2n1C1CCCCC1
• InChI: InChI=1S/C24H27N7O3/c32-22(30-13-16-9-18(30)12-25-16)14-6-7-20(26-10-14)28-24-27-11-15-8-19(23(33)34)31(21(15)29-24)17-4-2-1-3-5-17/h6-8,10-11,16-18,25H,1-5,9,12-13H2,(H,33,34)(H,26,27,28,29)
• InChIKey: IXYLJKZCYDOKEZ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 125.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 7-cyclohexyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 67356042) is 7-cyclohexyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

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

The canonical SMILES for 7-cyclohexyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC4CN5)cn3)nc2n1C1CCCCC1.

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

The InChIKey is IXYLJKZCYDOKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c32-22(30-13-16-9-18(30)12-25-16)14-6-7-20(26-10-14)28-24-27-11-15-8-19(23(33)34)31(21(15)29-24)17-4-2-1-3-5-17/h6-8,10-11,16-18,25H,1-5,9,12-13H2,(H,33,34)(H,26,27,28,29).

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

7-cyclohexyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 461.53 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclohexyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 67356042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).