3-[2-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C34H40F3N7O3 — CID 146556228

About 3-[2-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146556228) has the molecular formula C34H40F3N7O3 and a molecular weight of 651.73 g/mol. Its IUPAC name is 3-[2-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146556228
• Molecular Formula: C34H40F3N7O3
• Molecular Weight: 651.73 g/mol
• Exact Mass: 651.31
• IUPAC Name: 3-[2-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(N2CC(C)OC(C)C2)nc2ccn(C)c12
• InChI: InChI=1S/C34H40F3N7O3/c1-21-6-7-24(31(45)38-26-9-8-25(27(17-26)34(35,36)37)20-43-14-12-41(4)13-15-43)16-29(21)47-32-30-28(10-11-42(30)5)39-33(40-32)44-18-22(2)46-23(3)19-44/h6-11,16-17,22-23H,12-15,18-20H2,1-5H3,(H,38,45)
• InChIKey: RIIUVXHBZXPZRY-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 87.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.73
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146556228) is 3-[2-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(N2CC(C)OC(C)C2)nc2ccn(C)c12.

What is the InChIKey of 3-[2-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is RIIUVXHBZXPZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N7O3/c1-21-6-7-24(31(45)38-26-9-8-25(27(17-26)34(35,36)37)20-43-14-12-41(4)13-15-43)16-29(21)47-32-30-28(10-11-42(30)5)39-33(40-32)44-18-22(2)46-23(3)19-44/h6-11,16-17,22-23H,12-15,18-20H2,1-5H3,(H,38,45).

What are the key properties of 3-[2-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 651.73 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146556228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).