N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide

C28H36FN7O3 — CID 135368580

About N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide

N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide (PubChem CID 135368580) has the molecular formula C28H36FN7O3 and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide
• PubChem CID: 135368580
• Molecular Formula: C28H36FN7O3
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.29
• IUPAC Name: N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide
• SMILES: CCOCCCCCOCCNC(=O)N1CCCC(n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
• InChI: InChI=1S/C28H36FN7O3/c1-2-38-12-4-3-5-13-39-14-9-30-28(37)35-10-6-7-22(19-35)36-11-8-20-16-31-26(34-27(20)36)24-18-33-25-23(24)15-21(29)17-32-25/h8,11,15-18,22H,2-7,9-10,12-14,19H2,1H3,(H,30,37)(H,32,33)
• InChIKey: JXBUNSBOPCWFCR-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 110.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide?

The IUPAC name of N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide (CID 135368580) is N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide?

The canonical SMILES for N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide is CCOCCCCCOCCNC(=O)N1CCCC(n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1.

What is the InChIKey of N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide?

The InChIKey is JXBUNSBOPCWFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O3/c1-2-38-12-4-3-5-13-39-14-9-30-28(37)35-10-6-7-22(19-35)36-11-8-20-16-31-26(34-27(20)36)24-18-33-25-23(24)15-21(29)17-32-25/h8,11,15-18,22H,2-7,9-10,12-14,19H2,1H3,(H,30,37)(H,32,33).

What are the key properties of N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide?

N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide is sourced from PubChem (CID 135368580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).