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

C30H40FN7O2 — CID 142462891

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

1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-(5-pentoxypentyl)urea (PubChem CID 142462891) has the molecular formula C30H40FN7O2 and a molecular weight of 549.70 g/mol. Its IUPAC name is 1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-(5-pentoxypentyl)urea.

Molecular Properties

• Compound Name: 1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-(5-pentoxypentyl)urea
• PubChem CID: 142462891
• Molecular Formula: C30H40FN7O2
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.32
• IUPAC Name: 1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-(5-pentoxypentyl)urea
• SMILES: CCCCCOCCCCCNC(=O)N[C@@H]1CCCC(n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
• InChI: InChI=1S/C30H40FN7O2/c1-2-3-6-14-40-15-7-4-5-12-32-30(39)36-23-9-8-10-24(17-23)38-13-11-21-18-33-28(37-29(21)38)26-20-35-27-25(26)16-22(31)19-34-27/h11,13,16,18-20,23-24H,2-10,12,14-15,17H2,1H3,(H,34,35)(H2,32,36,39)/t23-,24?/m1/s1
• InChIKey: XBVOLGINFPONGP-MIHMCVIASA-N
• XLogP: 6.27
• TPSA: 109.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-(5-pentoxypentyl)urea (CID 142462891) is 1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-(5-pentoxypentyl)urea.

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

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

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

The InChIKey is XBVOLGINFPONGP-MIHMCVIASA-N. The full InChI is InChI=1S/C30H40FN7O2/c1-2-3-6-14-40-15-7-4-5-12-32-30(39)36-23-9-8-10-24(17-23)38-13-11-21-18-33-28(37-29(21)38)26-20-35-27-25(26)16-22(31)19-34-27/h11,13,16,18-20,23-24H,2-10,12,14-15,17H2,1H3,(H,34,35)(H2,32,36,39)/t23-,24?/m1/s1.

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

1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-(5-pentoxypentyl)urea has a molecular weight of 549.70 g/mol, XLogP of 6.27, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-(5-pentoxypentyl)urea is sourced from PubChem (CID 142462891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).