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

C36H41F2N9O4 — CID 67029167

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

1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 67029167) has the molecular formula C36H41F2N9O4 and a molecular weight of 701.78 g/mol. Its IUPAC name is 1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]urea
• PubChem CID: 67029167
• Molecular Formula: C36H41F2N9O4
• Molecular Weight: 701.78 g/mol
• Exact Mass: 701.32
• IUPAC Name: 1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]urea
• SMILES: O=C(Nc1ccc(C(=O)N2CCN(C3CC3)CC2)cc1)Nc1ccc(-c2nc(N3[C@@H]4COC[C@H]3[C@H](F)C4)nc(N3[C@@H]4COC[C@H]3[C@H](F)C4)n2)cc1
• InChI: InChI=1S/C36H41F2N9O4/c37-28-15-26-17-50-19-30(28)46(26)34-41-32(42-35(43-34)47-27-16-29(38)31(47)20-51-18-27)21-1-5-23(6-2-21)39-36(49)40-24-7-3-22(4-8-24)33(48)45-13-11-44(12-14-45)25-9-10-25/h1-8,25-31H,9-20H2,(H2,39,40,49)/t26-,27-,28+,29+,30-,31-/m0/s1
• InChIKey: GYIRMCNMZCSTJI-ZAFXZDQFSA-N
• XLogP: 3.73
• TPSA: 128.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.78
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]urea (CID 67029167) is 1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]urea.

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

The canonical SMILES for 1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]urea is O=C(Nc1ccc(C(=O)N2CCN(C3CC3)CC2)cc1)Nc1ccc(-c2nc(N3[C@@H]4COC[C@H]3[C@H](F)C4)nc(N3[C@@H]4COC[C@H]3[C@H](F)C4)n2)cc1.

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

The InChIKey is GYIRMCNMZCSTJI-ZAFXZDQFSA-N. The full InChI is InChI=1S/C36H41F2N9O4/c37-28-15-26-17-50-19-30(28)46(26)34-41-32(42-35(43-34)47-27-16-29(38)31(47)20-51-18-27)21-1-5-23(6-2-21)39-36(49)40-24-7-3-22(4-8-24)33(48)45-13-11-44(12-14-45)25-9-10-25/h1-8,25-31H,9-20H2,(H2,39,40,49)/t26-,27-,28+,29+,30-,31-/m0/s1.

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

1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 701.78 g/mol, XLogP of 3.73, 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[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 67029167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).