N-[4-methyl-3-[[2-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C33H34F3N7O2 — CID 146556210

About N-[4-methyl-3-[[2-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[2-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556210) has the molecular formula C33H34F3N7O2 and a molecular weight of 617.68 g/mol. Its IUPAC name is N-[4-methyl-3-[[2-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[[2-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146556210
• Molecular Formula: C33H34F3N7O2
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.27
• IUPAC Name: N-[4-methyl-3-[[2-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: C=N/C=C(\C=C/C)c1nc(Oc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2[nH]ccc2n1
• InChI: InChI=1S/C33H34F3N7O2/c1-5-6-23(19-37-3)30-40-27-11-12-38-29(27)32(41-30)45-28-18-25(10-7-21(28)2)39-31(44)22-8-9-24(26(17-22)33(34,35)36)20-43-15-13-42(4)14-16-43/h5-12,17-19,38H,3,13-16,20H2,1-2,4H3,(H,39,44)/b6-5-,23-19+
• InChIKey: MMIPTHVSYVPLTL-CRPDHPLUSA-N
• XLogP: 6.69
• TPSA: 98.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[2-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-methyl-3-[[2-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146556210) is N-[4-methyl-3-[[2-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-methyl-3-[[2-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-methyl-3-[[2-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is C=N/C=C(\C=C/C)c1nc(Oc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2[nH]ccc2n1.

What is the InChIKey of N-[4-methyl-3-[[2-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is MMIPTHVSYVPLTL-CRPDHPLUSA-N. The full InChI is InChI=1S/C33H34F3N7O2/c1-5-6-23(19-37-3)30-40-27-11-12-38-29(27)32(41-30)45-28-18-25(10-7-21(28)2)39-31(44)22-8-9-24(26(17-22)33(34,35)36)20-43-15-13-42(4)14-16-43/h5-12,17-19,38H,3,13-16,20H2,1-2,4H3,(H,39,44)/b6-5-,23-19+.

What are the key properties of N-[4-methyl-3-[[2-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[4-methyl-3-[[2-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 617.68 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[[2-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146556210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).