N-[5-[2-(4-aminophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-chlorophenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C33H31ClF3N7O2 — CID 146555724

About N-[5-[2-(4-aminophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-chlorophenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[5-[2-(4-aminophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-chlorophenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146555724) has the molecular formula C33H31ClF3N7O2 and a molecular weight of 650.11 g/mol. Its IUPAC name is N-[5-[2-(4-aminophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-chlorophenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-aminophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-chlorophenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146555724
• Molecular Formula: C33H31ClF3N7O2
• Molecular Weight: 650.11 g/mol
• Exact Mass: 649.22
• IUPAC Name: N-[5-[2-(4-aminophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-chlorophenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: CN1CCN(Cc2ccc(C(=O)Nc3cc(Oc4nc(-c5ccc(N)cc5)nc5ccn(C)c45)ccc3Cl)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C33H31ClF3N7O2/c1-42-13-15-44(16-14-42)19-22-4-3-21(17-25(22)33(35,36)37)31(45)40-28-18-24(9-10-26(28)34)46-32-29-27(11-12-43(29)2)39-30(41-32)20-5-7-23(38)8-6-20/h3-12,17-18H,13-16,19,38H2,1-2H3,(H,40,45)
• InChIKey: SYNAYFCABHHVTR-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 101.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.11
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-aminophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-chlorophenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-[2-(4-aminophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-chlorophenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146555724) is N-[5-[2-(4-aminophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-chlorophenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-[2-(4-aminophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-chlorophenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-[2-(4-aminophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-chlorophenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3cc(Oc4nc(-c5ccc(N)cc5)nc5ccn(C)c45)ccc3Cl)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[5-[2-(4-aminophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-chlorophenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is SYNAYFCABHHVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N7O2/c1-42-13-15-44(16-14-42)19-22-4-3-21(17-25(22)33(35,36)37)31(45)40-28-18-24(9-10-26(28)34)46-32-29-27(11-12-43(29)2)39-30(41-32)20-5-7-23(38)8-6-20/h3-12,17-18H,13-16,19,38H2,1-2H3,(H,40,45).

What are the key properties of N-[5-[2-(4-aminophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-chlorophenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[5-[2-(4-aminophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-chlorophenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 650.11 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-aminophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-chlorophenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146555724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).