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

C33H45F3N8O2 — CID 177204238

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

6-[3-[[2-[2-cyclopropyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one (PubChem CID 177204238) has the molecular formula C33H45F3N8O2 and a molecular weight of 642.77 g/mol. Its IUPAC name is 6-[3-[[2-[2-cyclopropyl-4-[4-(1-methylpiperidin-4-yl)piperazin-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-cyclopropyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one
• PubChem CID: 177204238
• Molecular Formula: C33H45F3N8O2
• Molecular Weight: 642.77 g/mol
• Exact Mass: 642.36
• IUPAC Name: 6-[3-[[2-[2-cyclopropyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one
• SMILES: CN1CCC(N2CCN(c3ccc(Nc4ncc(C(F)(F)F)c(NCCCN5C(=O)C6COCC5C6)n4)c(C4CC4)c3)CC2)CC1
• InChI: InChI=1S/C33H45F3N8O2/c1-41-11-7-24(8-12-41)42-13-15-43(16-14-42)25-5-6-29(27(18-25)22-3-4-22)39-32-38-19-28(33(34,35)36)30(40-32)37-9-2-10-44-26-17-23(31(44)45)20-46-21-26/h5-6,18-19,22-24,26H,2-4,7-17,20-21H2,1H3,(H2,37,38,39,40)
• InChIKey: VSLRNBISBRYFGD-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 89.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.77
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2-[2-cyclopropyl-4-[4-(1-methylpiperidin-4-yl)piperazin-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-cyclopropyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one (CID 177204238) is 6-[3-[[2-[2-cyclopropyl-4-[4-(1-methylpiperidin-4-yl)piperazin-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-cyclopropyl-4-[4-(1-methylpiperidin-4-yl)piperazin-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-cyclopropyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one is CN1CCC(N2CCN(c3ccc(Nc4ncc(C(F)(F)F)c(NCCCN5C(=O)C6COCC5C6)n4)c(C4CC4)c3)CC2)CC1.

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

The InChIKey is VSLRNBISBRYFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45F3N8O2/c1-41-11-7-24(8-12-41)42-13-15-43(16-14-42)25-5-6-29(27(18-25)22-3-4-22)39-32-38-19-28(33(34,35)36)30(40-32)37-9-2-10-44-26-17-23(31(44)45)20-46-21-26/h5-6,18-19,22-24,26H,2-4,7-17,20-21H2,1H3,(H2,37,38,39,40).

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

6-[3-[[2-[2-cyclopropyl-4-[4-(1-methylpiperidin-4-yl)piperazin-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 642.77 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[2-[2-cyclopropyl-4-[4-(1-methylpiperidin-4-yl)piperazin-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 177204238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).