5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

C39H49F2N13O4 — CID 166452878

About 5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 166452878) has the molecular formula C39H49F2N13O4 and a molecular weight of 801.90 g/mol. Its IUPAC name is 5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 166452878
• Molecular Formula: C39H49F2N13O4
• Molecular Weight: 801.90 g/mol
• Exact Mass: 801.40
• IUPAC Name: 5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• SMILES: CN1CCN([C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7F)CC6)CC5)c(F)c4)n3)C2)C1=O
• InChI: InChI=1S/C39H49F2N13O4/c1-48-15-20-54(39(48)58)28-3-2-11-52(24-28)37-45-36(34(35(42)56)46-47-37)43-26-4-6-31(29(40)21-26)51-18-16-49(17-19-51)23-25-8-12-50(13-9-25)32-7-5-27(22-30(32)41)53-14-10-33(55)44-38(53)57/h4-7,21-22,25,28H,2-3,8-20,23-24H2,1H3,(H2,42,56)(H,43,45,47)(H,44,55,57)/t28-/m1/s1
• InChIKey: XCNWANYXENYVPD-MUUNZHRXSA-N
• XLogP: 2.81
• TPSA: 179.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.90
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 166452878) is 5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is CN1CCN([C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7F)CC6)CC5)c(F)c4)n3)C2)C1=O.

What is the InChIKey of 5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The InChIKey is XCNWANYXENYVPD-MUUNZHRXSA-N. The full InChI is InChI=1S/C39H49F2N13O4/c1-48-15-20-54(39(48)58)28-3-2-11-52(24-28)37-45-36(34(35(42)56)46-47-37)43-26-4-6-31(29(40)21-26)51-18-16-49(17-19-51)23-25-8-12-50(13-9-25)32-7-5-27(22-30(32)41)53-14-10-33(55)44-38(53)57/h4-7,21-22,25,28H,2-3,8-20,23-24H2,1H3,(H2,42,56)(H,43,45,47)(H,44,55,57)/t28-/m1/s1.

What are the key properties of 5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 801.90 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 166452878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).