1-benzyl-1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]urea

C34H43F2N7O3 — CID 146326021

About 1-benzyl-1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]urea

1-benzyl-1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]urea (PubChem CID 146326021) has the molecular formula C34H43F2N7O3 and a molecular weight of 635.76 g/mol. Its IUPAC name is 1-benzyl-1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]urea
• PubChem CID: 146326021
• Molecular Formula: C34H43F2N7O3
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.34
• IUPAC Name: 1-benzyl-1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]urea
• SMILES: CCOCCOCCCCCN(Cc1ccccc1)C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1
• InChI: InChI=1S/C34H43F2N7O3/c1-2-45-16-17-46-15-8-4-7-14-43(23-24-10-5-3-6-11-24)34(44)41-27-13-9-12-26(19-27)40-33-30(36)22-39-32(42-33)29-21-38-31-28(29)18-25(35)20-37-31/h3,5-6,10-11,18,20-22,26-27H,2,4,7-9,12-17,19,23H2,1H3,(H,37,38)(H,41,44)(H,39,40,42)/t26-,27+/m0/s1
• InChIKey: BYMZDKHPOKUVRR-RRPNLBNLSA-N
• XLogP: 6.46
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	6.46
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-benzyl-1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]urea?

The IUPAC name of 1-benzyl-1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]urea (CID 146326021) is 1-benzyl-1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]urea.

What is the SMILES notation for 1-benzyl-1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]urea?

The canonical SMILES for 1-benzyl-1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]urea is CCOCCOCCCCCN(Cc1ccccc1)C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1.

What is the InChIKey of 1-benzyl-1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]urea?

The InChIKey is BYMZDKHPOKUVRR-RRPNLBNLSA-N. The full InChI is InChI=1S/C34H43F2N7O3/c1-2-45-16-17-46-15-8-4-7-14-43(23-24-10-5-3-6-11-24)34(44)41-27-13-9-12-26(19-27)40-33-30(36)22-39-32(42-33)29-21-38-31-28(29)18-25(35)20-37-31/h3,5-6,10-11,18,20-22,26-27H,2,4,7-9,12-17,19,23H2,1H3,(H,37,38)(H,41,44)(H,39,40,42)/t26-,27+/m0/s1.

What are the key properties of 1-benzyl-1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]urea?

1-benzyl-1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]urea has a molecular weight of 635.76 g/mol, XLogP of 6.46, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 146326021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).