(3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide

C55H67F2N13O8 — CID 142463200

About (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide

(3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide (PubChem CID 142463200) has the molecular formula C55H67F2N13O8 and a molecular weight of 1076.22 g/mol. Its IUPAC name is (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-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: (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide
• PubChem CID: 142463200
• Molecular Formula: C55H67F2N13O8
• Molecular Weight: 1076.22 g/mol
• Exact Mass: 1075.52
• IUPAC Name: (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide
• SMILES: CCOCCOCCOCCNC(=O)[C@@H]1CCCC[C@@H]1n1ccc2cnc(-c3c[nH]c4nc(-c5cn([C@H]6CCCN(C(=O)NCCOCCOCCOCC)C6)c6nc(-c7c[nH]c8ncc(F)cc78)ncc56)c(F)cc34)nc21
• InChI: InChI=1S/C55H67F2N13O8/c1-3-73-18-20-77-24-22-75-16-12-58-54(71)38-9-5-6-10-46(38)69-15-11-35-28-60-50(66-52(35)69)42-31-63-49-40(42)27-45(57)47(65-49)44-34-70(53-43(44)32-64-51(67-53)41-30-62-48-39(41)26-36(56)29-61-48)37-8-7-14-68(33-37)55(72)59-13-17-76-23-25-78-21-19-74-4-2/h11,15,26-32,34,37-38,46H,3-10,12-14,16-25,33H2,1-2H3,(H,58,71)(H,59,72)(H,61,62)(H,63,65)/t37-,38+,46-/m0/s1
• InChIKey: AUKUMIRTHQCKRQ-AJBVTVNFSA-N
• XLogP: 7.54
• TPSA: 235.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.22
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-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 (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide (CID 142463200) is (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-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 (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-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 (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide is CCOCCOCCOCCNC(=O)[C@@H]1CCCC[C@@H]1n1ccc2cnc(-c3c[nH]c4nc(-c5cn([C@H]6CCCN(C(=O)NCCOCCOCCOCC)C6)c6nc(-c7c[nH]c8ncc(F)cc78)ncc56)c(F)cc34)nc21.

What is the InChIKey of (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide?

The InChIKey is AUKUMIRTHQCKRQ-AJBVTVNFSA-N. The full InChI is InChI=1S/C55H67F2N13O8/c1-3-73-18-20-77-24-22-75-16-12-58-54(71)38-9-5-6-10-46(38)69-15-11-35-28-60-50(66-52(35)69)42-31-63-49-40(42)27-45(57)47(65-49)44-34-70(53-43(44)32-64-51(67-53)41-30-62-48-39(41)26-36(56)29-61-48)37-8-7-14-68(33-37)55(72)59-13-17-76-23-25-78-21-19-74-4-2/h11,15,26-32,34,37-38,46H,3-10,12-14,16-25,33H2,1-2H3,(H,58,71)(H,59,72)(H,61,62)(H,63,65)/t37-,38+,46-/m0/s1.

What are the key properties of (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide?

(3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-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 1076.22 g/mol, XLogP of 7.54, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-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 142463200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).