1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea

C29H38FN7O3 — CID 142462931

About 1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea

1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea (PubChem CID 142462931) has the molecular formula C29H38FN7O3 and a molecular weight of 551.67 g/mol. Its IUPAC name is 1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea
• PubChem CID: 142462931
• Molecular Formula: C29H38FN7O3
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.30
• IUPAC Name: 1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea
• SMILES: CCOCCOCCCCCNC(=O)N[C@@H]1CCCC(n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
• InChI: InChI=1S/C29H38FN7O3/c1-2-39-13-14-40-12-5-3-4-10-31-29(38)35-22-7-6-8-23(16-22)37-11-9-20-17-32-27(36-28(20)37)25-19-34-26-24(25)15-21(30)18-33-26/h9,11,15,17-19,22-23H,2-8,10,12-14,16H2,1H3,(H,33,34)(H2,31,35,38)/t22-,23?/m1/s1
• InChIKey: QZSHDDPZLPKISK-WTQRLHSKSA-N
• XLogP: 5.12
• TPSA: 118.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
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 1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea?

The IUPAC name of 1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea (CID 142462931) is 1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea.

What is the SMILES notation for 1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea?

The canonical SMILES for 1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea is CCOCCOCCCCCNC(=O)N[C@@H]1CCCC(n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1.

What is the InChIKey of 1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea?

The InChIKey is QZSHDDPZLPKISK-WTQRLHSKSA-N. The full InChI is InChI=1S/C29H38FN7O3/c1-2-39-13-14-40-12-5-3-4-10-31-29(38)35-22-7-6-8-23(16-22)37-11-9-20-17-32-27(36-28(20)37)25-19-34-26-24(25)15-21(30)18-33-26/h9,11,15,17-19,22-23H,2-8,10,12-14,16H2,1H3,(H,33,34)(H2,31,35,38)/t22-,23?/m1/s1.

What are the key properties of 1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea?

1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea has a molecular weight of 551.67 g/mol, XLogP of 5.12, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea is sourced from PubChem (CID 142462931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).