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

C30H40FN7O3 — CID 142463059

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

3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-[2-(2-pentoxyethoxy)ethyl]urea (PubChem CID 142463059) has the molecular formula C30H40FN7O3 and a molecular weight of 565.69 g/mol. Its IUPAC name is 3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-[2-(2-pentoxyethoxy)ethyl]urea.

Molecular Properties

• Compound Name: 3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-[2-(2-pentoxyethoxy)ethyl]urea
• PubChem CID: 142463059
• Molecular Formula: C30H40FN7O3
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.32
• IUPAC Name: 3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-[2-(2-pentoxyethoxy)ethyl]urea
• SMILES: CCCCCOCCOCCN(C)C(=O)N[C@@H]1CCC[C@H](n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
• InChI: InChI=1S/C30H40FN7O3/c1-3-4-5-12-40-14-15-41-13-11-37(2)30(39)35-23-7-6-8-24(17-23)38-10-9-21-18-32-28(36-29(21)38)26-20-34-27-25(26)16-22(31)19-33-27/h9-10,16,18-20,23-24H,3-8,11-15,17H2,1-2H3,(H,33,34)(H,35,39)/t23-,24+/m1/s1
• InChIKey: CDYFVQUMRDDFBK-RPWUZVMVSA-N
• XLogP: 5.46
• TPSA: 110.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	5.46
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 3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-[2-(2-pentoxyethoxy)ethyl]urea?

The IUPAC name of 3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-[2-(2-pentoxyethoxy)ethyl]urea (CID 142463059) is 3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-[2-(2-pentoxyethoxy)ethyl]urea.

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

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

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

The InChIKey is CDYFVQUMRDDFBK-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H40FN7O3/c1-3-4-5-12-40-14-15-41-13-11-37(2)30(39)35-23-7-6-8-24(17-23)38-10-9-21-18-32-28(36-29(21)38)26-20-34-27-25(26)16-22(31)19-33-27/h9-10,16,18-20,23-24H,3-8,11-15,17H2,1-2H3,(H,33,34)(H,35,39)/t23-,24+/m1/s1.

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

3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-[2-(2-pentoxyethoxy)ethyl]urea has a molecular weight of 565.69 g/mol, XLogP of 5.46, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-[2-(2-pentoxyethoxy)ethyl]urea is sourced from PubChem (CID 142463059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).