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

C25H33N7O4 — CID 123614901

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

7-cyclopentyl-2-[[5-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 123614901) has the molecular formula C25H33N7O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[[5-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 123614901
• Molecular Formula: C25H33N7O4
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.26
• IUPAC Name: 7-cyclopentyl-2-[[5-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: O=C(O)c1cc2cnc(Nc3ccc(N4CCN(CCOCCO)CC4)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C25H33N7O4/c33-12-14-36-13-11-30-7-9-31(10-8-30)20-5-6-22(26-17-20)28-25-27-16-18-15-21(24(34)35)32(23(18)29-25)19-3-1-2-4-19/h5-6,15-17,19,33H,1-4,7-14H2,(H,34,35)(H,26,27,28,29)
• InChIKey: QGMQRABWSDRDGH-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 128.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-cyclopentyl-2-[[5-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 123614901) is 7-cyclopentyl-2-[[5-[4-[2-(2-hydroxyethoxy)ethyl]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-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

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

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

The InChIKey is QGMQRABWSDRDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O4/c33-12-14-36-13-11-30-7-9-31(10-8-30)20-5-6-22(26-17-20)28-25-27-16-18-15-21(24(34)35)32(23(18)29-25)19-3-1-2-4-19/h5-6,15-17,19,33H,1-4,7-14H2,(H,34,35)(H,26,27,28,29).

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

7-cyclopentyl-2-[[5-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 495.58 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-2-[[5-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 123614901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).