cis-(1S,3R)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[7-[(1S,3R)-3-[[5-(2-ethoxyethoxy)pentyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide

C58H73F2N13O7 — CID 142463226

About cis-(1S,3R)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[7-[(1S,3R)-3-[[5-(2-ethoxyethoxy)pentyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide

cis-(1S,3R)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[7-[(1S,3R)-3-[[5-(2-ethoxyethoxy)pentyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide (PubChem CID 142463226) has the molecular formula C58H73F2N13O7 and a molecular weight of 1102.30 g/mol. Its IUPAC name is cis-(1S,3R)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[7-[(1S,3R)-3-[[5-(2-ethoxyethoxy)pentyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,3R)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[7-[(1S,3R)-3-[[5-(2-ethoxyethoxy)pentyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide
• PubChem CID: 142463226
• Molecular Formula: C58H73F2N13O7
• Molecular Weight: 1102.30 g/mol
• Exact Mass: 1101.57
• IUPAC Name: cis-(1S,3R)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[7-[(1S,3R)-3-[[5-(2-ethoxyethoxy)pentyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide
• SMILES: CCOCCOCCCCCN(C)C(=O)N[C@@H]1CCC[C@H](n2cc(-c3cn([C@@H]4CCC[C@H](C(=O)NCCOCCOCCOCC)C4)c4nc(-c5c[nH]c6ncc(F)cc56)ncc34)c3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
• InChI: InChI=1S/C58H73F2N13O7/c1-4-76-19-21-78-17-8-6-7-16-71(3)58(75)68-40-12-10-14-42(28-40)73-36-50(48-34-67-54(70-56(48)73)46-32-65-52-44(46)27-39(60)30-63-52)49-35-72(55-47(49)33-66-53(69-55)45-31-64-51-43(45)26-38(59)29-62-51)41-13-9-11-37(25-41)57(74)61-15-18-79-23-24-80-22-20-77-5-2/h26-27,29-37,40-42H,4-25,28H2,1-3H3,(H,61,74)(H,62,64)(H,63,65)(H,68,75)/t37-,40+,41+,42-/m0/s1
• InChIKey: UPTLHHCAUWTNMD-SVYMOIPPSA-N
• XLogP: 9.47
• TPSA: 226.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.30
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[7-[(1S,3R)-3-[[5-(2-ethoxyethoxy)pentyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide?

The IUPAC name of cis-(1S,3R)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[7-[(1S,3R)-3-[[5-(2-ethoxyethoxy)pentyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide (CID 142463226) is cis-(1S,3R)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[7-[(1S,3R)-3-[[5-(2-ethoxyethoxy)pentyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for cis-(1S,3R)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[7-[(1S,3R)-3-[[5-(2-ethoxyethoxy)pentyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide?

The canonical SMILES for cis-(1S,3R)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[7-[(1S,3R)-3-[[5-(2-ethoxyethoxy)pentyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide is CCOCCOCCCCCN(C)C(=O)N[C@@H]1CCC[C@H](n2cc(-c3cn([C@@H]4CCC[C@H](C(=O)NCCOCCOCCOCC)C4)c4nc(-c5c[nH]c6ncc(F)cc56)ncc34)c3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1.

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

The InChIKey is UPTLHHCAUWTNMD-SVYMOIPPSA-N. The full InChI is InChI=1S/C58H73F2N13O7/c1-4-76-19-21-78-17-8-6-7-16-71(3)58(75)68-40-12-10-14-42(28-40)73-36-50(48-34-67-54(70-56(48)73)46-32-65-52-44(46)27-39(60)30-63-52)49-35-72(55-47(49)33-66-53(69-55)45-31-64-51-43(45)26-38(59)29-62-51)41-13-9-11-37(25-41)57(74)61-15-18-79-23-24-80-22-20-77-5-2/h26-27,29-37,40-42H,4-25,28H2,1-3H3,(H,61,74)(H,62,64)(H,63,65)(H,68,75)/t37-,40+,41+,42-/m0/s1.

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

cis-(1S,3R)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[7-[(1S,3R)-3-[[5-(2-ethoxyethoxy)pentyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide has a molecular weight of 1102.30 g/mol, XLogP of 9.47, 27 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[7-[(1S,3R)-3-[[5-(2-ethoxyethoxy)pentyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142463226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).