7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C26H32N8O3 — CID 142764100

About 7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 142764100) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 142764100
• Molecular Formula: C26H32N8O3
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.26
• IUPAC Name: 7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: O=C(O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)N5CCCC5)CC4)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C26H32N8O3/c35-24(36)21-15-18-16-28-25(30-23(18)34(21)19-5-1-2-6-19)29-22-8-7-20(17-27-22)31-11-13-33(14-12-31)26(37)32-9-3-4-10-32/h7-8,15-17,19H,1-6,9-14H2,(H,35,36)(H,27,28,29,30)
• InChIKey: CRPXEFDSJQGRCI-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 142764100) is 7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)N5CCCC5)CC4)cn3)nc2n1C1CCCC1.

What is the InChIKey of 7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is CRPXEFDSJQGRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3/c35-24(36)21-15-18-16-28-25(30-23(18)34(21)19-5-1-2-6-19)29-22-8-7-20(17-27-22)31-11-13-33(14-12-31)26(37)32-9-3-4-10-32/h7-8,15-17,19H,1-6,9-14H2,(H,35,36)(H,27,28,29,30).

What are the key properties of 7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 504.60 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-2-[[5-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 142764100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).