N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide

C27H28F2N8O2 — CID 122616637

About N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide

N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide (PubChem CID 122616637) has the molecular formula C27H28F2N8O2 and a molecular weight of 534.57 g/mol. Its IUPAC name is N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 122616637
• Molecular Formula: C27H28F2N8O2
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.23
• IUPAC Name: N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2ncn3cnc(Nc4ccc(N5CCN(CCOC)CC5)c(F)c4F)nc23)c1
• InChI: InChI=1S/C27H28F2N8O2/c1-3-22(38)32-19-6-4-5-18(15-19)25-26-34-27(31-17-37(26)16-30-25)33-20-7-8-21(24(29)23(20)28)36-11-9-35(10-12-36)13-14-39-2/h3-8,15-17H,1,9-14H2,2H3,(H,32,38)(H,33,34)
• InChIKey: JRWBSDGSIZABQH-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide (CID 122616637) is N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2ncn3cnc(Nc4ccc(N5CCN(CCOC)CC5)c(F)c4F)nc23)c1.

What is the InChIKey of N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide?

The InChIKey is JRWBSDGSIZABQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O2/c1-3-22(38)32-19-6-4-5-18(15-19)25-26-34-27(31-17-37(26)16-30-25)33-20-7-8-21(24(29)23(20)28)36-11-9-35(10-12-36)13-14-39-2/h3-8,15-17H,1,9-14H2,2H3,(H,32,38)(H,33,34).

What are the key properties of N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide?

N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide has a molecular weight of 534.57 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122616637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).