5-[3-fluoro-4-[4-[[1-(1,3,7-trioxo-4,4a,5,6-tetrahydropyrimido[1,6-a][1,4]benzodiazepin-9-yl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

C41H51FN14O5 — CID 167282400

About 5-[3-fluoro-4-[4-[[1-(1,3,7-trioxo-4,4a,5,6-tetrahydropyrimido[1,6-a][1,4]benzodiazepin-9-yl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

5-[3-fluoro-4-[4-[[1-(1,3,7-trioxo-4,4a,5,6-tetrahydropyrimido[1,6-a][1,4]benzodiazepin-9-yl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 167282400) has the molecular formula C41H51FN14O5 and a molecular weight of 838.95 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-[[1-(1,3,7-trioxo-4,4a,5,6-tetrahydropyrimido[1,6-a][1,4]benzodiazepin-9-yl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[3-fluoro-4-[4-[[1-(1,3,7-trioxo-4,4a,5,6-tetrahydropyrimido[1,6-a][1,4]benzodiazepin-9-yl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 167282400
• Molecular Formula: C41H51FN14O5
• Molecular Weight: 838.95 g/mol
• Exact Mass: 838.42
• IUPAC Name: 5-[3-fluoro-4-[4-[[1-(1,3,7-trioxo-4,4a,5,6-tetrahydropyrimido[1,6-a][1,4]benzodiazepin-9-yl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]-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(c7ccc8c(c7)C(=O)NCC7CC(=O)NC(=O)N87)CC6)CC5)c(F)c4)n3)C2)C1=O
• InChI: InChI=1S/C41H51FN14O5/c1-50-13-18-55(41(50)61)28-3-2-10-54(24-28)39-47-37(35(36(43)58)48-49-39)45-26-4-6-33(31(42)19-26)53-16-14-51(15-17-53)23-25-8-11-52(12-9-25)27-5-7-32-30(20-27)38(59)44-22-29-21-34(57)46-40(60)56(29)32/h4-7,19-20,25,28-29H,2-3,8-18,21-24H2,1H3,(H2,43,58)(H,44,59)(H,45,47,49)(H,46,57,60)/t28-,29?/m1/s1
• InChIKey: OKUYPPSNDKMVFT-FICMROCWSA-N
• XLogP: 1.79
• TPSA: 208.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.95
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[3-fluoro-4-[4-[[1-(1,3,7-trioxo-4,4a,5,6-tetrahydropyrimido[1,6-a][1,4]benzodiazepin-9-yl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[3-fluoro-4-[4-[[1-(1,3,7-trioxo-4,4a,5,6-tetrahydropyrimido[1,6-a][1,4]benzodiazepin-9-yl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 167282400) is 5-[3-fluoro-4-[4-[[1-(1,3,7-trioxo-4,4a,5,6-tetrahydropyrimido[1,6-a][1,4]benzodiazepin-9-yl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]-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-[3-fluoro-4-[4-[[1-(1,3,7-trioxo-4,4a,5,6-tetrahydropyrimido[1,6-a][1,4]benzodiazepin-9-yl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-[3-fluoro-4-[4-[[1-(1,3,7-trioxo-4,4a,5,6-tetrahydropyrimido[1,6-a][1,4]benzodiazepin-9-yl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]-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(c7ccc8c(c7)C(=O)NCC7CC(=O)NC(=O)N87)CC6)CC5)c(F)c4)n3)C2)C1=O.

What is the InChIKey of 5-[3-fluoro-4-[4-[[1-(1,3,7-trioxo-4,4a,5,6-tetrahydropyrimido[1,6-a][1,4]benzodiazepin-9-yl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The InChIKey is OKUYPPSNDKMVFT-FICMROCWSA-N. The full InChI is InChI=1S/C41H51FN14O5/c1-50-13-18-55(41(50)61)28-3-2-10-54(24-28)39-47-37(35(36(43)58)48-49-39)45-26-4-6-33(31(42)19-26)53-16-14-51(15-17-53)23-25-8-11-52(12-9-25)27-5-7-32-30(20-27)38(59)44-22-29-21-34(57)46-40(60)56(29)32/h4-7,19-20,25,28-29H,2-3,8-18,21-24H2,1H3,(H2,43,58)(H,44,59)(H,45,47,49)(H,46,57,60)/t28-,29?/m1/s1.

What are the key properties of 5-[3-fluoro-4-[4-[[1-(1,3,7-trioxo-4,4a,5,6-tetrahydropyrimido[1,6-a][1,4]benzodiazepin-9-yl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

5-[3-fluoro-4-[4-[[1-(1,3,7-trioxo-4,4a,5,6-tetrahydropyrimido[1,6-a][1,4]benzodiazepin-9-yl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 838.95 g/mol, XLogP of 1.79, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-fluoro-4-[4-[[1-(1,3,7-trioxo-4,4a,5,6-tetrahydropyrimido[1,6-a][1,4]benzodiazepin-9-yl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 167282400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).