N-[5-[[2-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide

C42H49N11O4 — CID 166033681

About N-[5-[[2-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide

N-[5-[[2-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 166033681) has the molecular formula C42H49N11O4 and a molecular weight of 771.93 g/mol. Its IUPAC name is N-[5-[[2-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[2-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 166033681
• Molecular Formula: C42H49N11O4
• Molecular Weight: 771.93 g/mol
• Exact Mass: 771.40
• IUPAC Name: N-[5-[[2-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)nn3ccnc23)ccc1N1CCN(C2CCOCC2)CC1C
• InChI: InChI=1S/C42H49N11O4/c1-5-36(55)46-32-21-28(6-7-33(32)50-15-14-49(24-26(50)2)29-9-18-57-19-10-29)45-38-40-44-12-13-53(40)48-37(47-38)30-8-11-43-39(31(30)25-54)52-17-16-51-34(41(52)56)20-27-22-42(3,4)23-35(27)51/h5-8,11-13,20-21,26,29,54H,1,9-10,14-19,22-25H2,2-4H3,(H,46,55)(H,45,47,48)
• InChIKey: YEDIWRZWXPUQMZ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 158.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.93
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[2-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide (CID 166033681) is N-[5-[[2-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[2-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[2-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)nn3ccnc23)ccc1N1CCN(C2CCOCC2)CC1C.

What is the InChIKey of N-[5-[[2-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is YEDIWRZWXPUQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N11O4/c1-5-36(55)46-32-21-28(6-7-33(32)50-15-14-49(24-26(50)2)29-9-18-57-19-10-29)45-38-40-44-12-13-53(40)48-37(47-38)30-8-11-43-39(31(30)25-54)52-17-16-51-34(41(52)56)20-27-22-42(3,4)23-35(27)51/h5-8,11-13,20-21,26,29,54H,1,9-10,14-19,22-25H2,2-4H3,(H,46,55)(H,45,47,48).

What are the key properties of N-[5-[[2-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

N-[5-[[2-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 771.93 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166033681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).