1-[4-[6-[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-4-[(1S,5S,6S)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

C33H39F2N9O3 — CID 69053049

About 1-[4-[6-[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-4-[(1S,5S,6S)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

1-[4-[6-[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-4-[(1S,5S,6S)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 69053049) has the molecular formula C33H39F2N9O3 and a molecular weight of 647.73 g/mol. Its IUPAC name is 1-[4-[6-[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-4-[(1S,5S,6S)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-4-[(1S,5S,6S)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
• PubChem CID: 69053049
• Molecular Formula: C33H39F2N9O3
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.31
• IUPAC Name: 1-[4-[6-[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-4-[(1S,5S,6S)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
• SMILES: CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5[C@@H]6COC[C@H]5[C@H](F)C6)nc(N5[C@@H]6COC[C@H]5[C@@H](F)C6)n4)cc3)cc2)CC1
• InChI: InChI=1S/C33H39F2N9O3/c1-41-10-12-42(13-11-41)23-8-6-22(7-9-23)37-33(45)36-21-4-2-20(3-5-21)30-38-31(43-24-14-26(34)28(43)18-46-16-24)40-32(39-30)44-25-15-27(35)29(44)19-47-17-25/h2-9,24-29H,10-19H2,1H3,(H2,36,37,45)/t24-,25-,26-,27+,28-,29-/m0/s1
• InChIKey: VPAXTDXSSUHERT-DDWIEKQYSA-N
• XLogP: 3.57
• TPSA: 111.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	3.57
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-[6-[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-4-[(1S,5S,6S)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?

The IUPAC name of 1-[4-[6-[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-4-[(1S,5S,6S)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 69053049) is 1-[4-[6-[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-4-[(1S,5S,6S)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

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

The canonical SMILES for 1-[4-[6-[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-4-[(1S,5S,6S)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5[C@@H]6COC[C@H]5[C@H](F)C6)nc(N5[C@@H]6COC[C@H]5[C@@H](F)C6)n4)cc3)cc2)CC1.

What is the InChIKey of 1-[4-[6-[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-4-[(1S,5S,6S)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?

The InChIKey is VPAXTDXSSUHERT-DDWIEKQYSA-N. The full InChI is InChI=1S/C33H39F2N9O3/c1-41-10-12-42(13-11-41)23-8-6-22(7-9-23)37-33(45)36-21-4-2-20(3-5-21)30-38-31(43-24-14-26(34)28(43)18-46-16-24)40-32(39-30)44-25-15-27(35)29(44)19-47-17-25/h2-9,24-29H,10-19H2,1H3,(H2,36,37,45)/t24-,25-,26-,27+,28-,29-/m0/s1.

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

1-[4-[6-[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-4-[(1S,5S,6S)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 647.73 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-4-[(1S,5S,6S)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 69053049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).