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

C27H37N7O2 — CID 142764110

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

7-cyclopentyl-2-[[5-[4-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 142764110) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[4-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[[5-[4-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 142764110
• Molecular Formula: C27H37N7O2
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.30
• IUPAC Name: 7-cyclopentyl-2-[[5-[4-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CCC(CC)CN1CCN(c2ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc2)CC1
• InChI: InChI=1S/C27H37N7O2/c1-3-19(4-2)18-32-11-13-33(14-12-32)22-9-10-24(28-17-22)30-27-29-16-20-15-23(26(35)36)34(25(20)31-27)21-7-5-6-8-21/h9-10,15-17,19,21H,3-8,11-14,18H2,1-2H3,(H,35,36)(H,28,29,30,31)
• InChIKey: UASBPRBAJSYKIR-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 99.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-cyclopentyl-2-[[5-[4-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 142764110) is 7-cyclopentyl-2-[[5-[4-(2-ethylbutyl)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-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 7-cyclopentyl-2-[[5-[4-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CCC(CC)CN1CCN(c2ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc2)CC1.

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

The InChIKey is UASBPRBAJSYKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-3-19(4-2)18-32-11-13-33(14-12-32)22-9-10-24(28-17-22)30-27-29-16-20-15-23(26(35)36)34(25(20)31-27)21-7-5-6-8-21/h9-10,15-17,19,21H,3-8,11-14,18H2,1-2H3,(H,35,36)(H,28,29,30,31).

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

7-cyclopentyl-2-[[5-[4-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 491.64 g/mol, XLogP of 4.94, 9 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-(2-ethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 142764110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).