6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one

C27H36F3N7O2 — CID 177204130

About 6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one

6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one (PubChem CID 177204130) has the molecular formula C27H36F3N7O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one.

Molecular Properties

• Compound Name: 6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one
• PubChem CID: 177204130
• Molecular Formula: C27H36F3N7O2
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.29
• IUPAC Name: 6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one
• SMILES: CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2C(=O)C3COCC2C3)n1
• InChI: InChI=1S/C27H36F3N7O2/c1-3-18-13-20(36-11-9-35(2)10-12-36)5-6-23(18)33-26-32-15-22(27(28,29)30)24(34-26)31-7-4-8-37-21-14-19(25(37)38)16-39-17-21/h5-6,13,15,19,21H,3-4,7-12,14,16-17H2,1-2H3,(H2,31,32,33,34)
• InChIKey: WWOYCFNJVWRATD-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one?

The IUPAC name of 6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one (CID 177204130) is 6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one.

What is the SMILES notation for 6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one?

The canonical SMILES for 6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one is CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2C(=O)C3COCC2C3)n1.

What is the InChIKey of 6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one?

The InChIKey is WWOYCFNJVWRATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N7O2/c1-3-18-13-20(36-11-9-35(2)10-12-36)5-6-23(18)33-26-32-15-22(27(28,29)30)24(34-26)31-7-4-8-37-21-14-19(25(37)38)16-39-17-21/h5-6,13,15,19,21H,3-4,7-12,14,16-17H2,1-2H3,(H2,31,32,33,34).

What are the key properties of 6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one?

6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one has a molecular weight of 547.63 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 177204130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).