1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea

C34H39F4N9O3 — CID 67029025

About 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea

1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea (PubChem CID 67029025) has the molecular formula C34H39F4N9O3 and a molecular weight of 697.74 g/mol. Its IUPAC name is 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea
• PubChem CID: 67029025
• Molecular Formula: C34H39F4N9O3
• Molecular Weight: 697.74 g/mol
• Exact Mass: 697.31
• IUPAC Name: 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea
• SMILES: CCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6COCC5C(F)(F)C6)nc(N5C6COCC5C(F)(F)C6)n4)cc3)cc2)CC1
• InChI: InChI=1S/C34H39F4N9O3/c1-2-44-11-13-45(14-12-44)24-9-7-23(8-10-24)40-32(48)39-22-5-3-21(4-6-22)29-41-30(46-25-15-33(35,36)27(46)19-49-17-25)43-31(42-29)47-26-16-34(37,38)28(47)20-50-18-26/h3-10,25-28H,2,11-20H2,1H3,(H2,39,40,48)
• InChIKey: VYPGQWDXKSHKMF-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 111.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.74
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea?

The IUPAC name of 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea (CID 67029025) is 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea.

What is the SMILES notation for 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea?

The canonical SMILES for 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea is CCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6COCC5C(F)(F)C6)nc(N5C6COCC5C(F)(F)C6)n4)cc3)cc2)CC1.

What is the InChIKey of 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea?

The InChIKey is VYPGQWDXKSHKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F4N9O3/c1-2-44-11-13-45(14-12-44)24-9-7-23(8-10-24)40-32(48)39-22-5-3-21(4-6-22)29-41-30(46-25-15-33(35,36)27(46)19-49-17-25)43-31(42-29)47-26-16-34(37,38)28(47)20-50-18-26/h3-10,25-28H,2,11-20H2,1H3,(H2,39,40,48).

What are the key properties of 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea?

1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea has a molecular weight of 697.74 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4,6-bis(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 67029025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).