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

C40H52FN13O4 — CID 174228240

About 5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[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)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 174228240) has the molecular formula C40H52FN13O4 and a molecular weight of 797.94 g/mol. Its IUPAC name is 5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[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)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 174228240
• Molecular Formula: C40H52FN13O4
• Molecular Weight: 797.94 g/mol
• Exact Mass: 797.42
• IUPAC Name: 5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• SMILES: Cc1cc(N2CCC(CN3CCN(c4ccc(Nc5nc(N6CCCC(N7CCN(C)C7=O)C6)nnc5C(N)=O)cc4F)CC3)CC2)ccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C40H52FN13O4/c1-26-22-29(6-8-32(26)54-15-11-34(55)44-39(54)57)50-13-9-27(10-14-50)24-49-17-19-51(20-18-49)33-7-5-28(23-31(33)41)43-37-35(36(42)56)46-47-38(45-37)52-12-3-4-30(25-52)53-21-16-48(2)40(53)58/h5-8,22-23,27,30H,3-4,9-21,24-25H2,1-2H3,(H2,42,56)(H,43,45,47)(H,44,55,57)
• InChIKey: QVYCTHKQEODBDL-UHFFFAOYSA-N
• XLogP: 2.98
• 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	797.94
LogP ≤ 5	2.98
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)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[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)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 174228240) is 5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[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)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[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)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is Cc1cc(N2CCC(CN3CCN(c4ccc(Nc5nc(N6CCCC(N7CCN(C)C7=O)C6)nnc5C(N)=O)cc4F)CC3)CC2)ccc1N1CCC(=O)NC1=O.

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

The InChIKey is QVYCTHKQEODBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52FN13O4/c1-26-22-29(6-8-32(26)54-15-11-34(55)44-39(54)57)50-13-9-27(10-14-50)24-49-17-19-51(20-18-49)33-7-5-28(23-31(33)41)43-37-35(36(42)56)46-47-38(45-37)52-12-3-4-30(25-52)53-21-16-48(2)40(53)58/h5-8,22-23,27,30H,3-4,9-21,24-25H2,1-2H3,(H2,42,56)(H,43,45,47)(H,44,55,57).

What are the key properties of 5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[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)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 797.94 g/mol, XLogP of 2.98, 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)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 174228240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).