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

C32H36F3N7O3 — CID 146556616

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

4-methyl-3-(5-methyl-2-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146556616) has the molecular formula C32H36F3N7O3 and a molecular weight of 623.68 g/mol. Its IUPAC name is 4-methyl-3-(5-methyl-2-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-(5-methyl-2-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146556616
• Molecular Formula: C32H36F3N7O3
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.28
• IUPAC Name: 4-methyl-3-(5-methyl-2-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-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(N2CCOCC2)nc2ccn(C)c12
• InChI: InChI=1S/C32H36F3N7O3/c1-21-4-5-22(18-27(21)45-30-28-26(8-9-40(28)3)37-31(38-30)42-14-16-44-17-15-42)29(43)36-24-7-6-23(25(19-24)32(33,34)35)20-41-12-10-39(2)11-13-41/h4-9,18-19H,10-17,20H2,1-3H3,(H,36,43)
• InChIKey: KFLIOWCUFYIETO-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 87.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-methyl-3-(5-methyl-2-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146556616) is 4-methyl-3-(5-methyl-2-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 4-methyl-3-(5-methyl-2-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-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(N2CCOCC2)nc2ccn(C)c12.

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

The InChIKey is KFLIOWCUFYIETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O3/c1-21-4-5-22(18-27(21)45-30-28-26(8-9-40(28)3)37-31(38-30)42-14-16-44-17-15-42)29(43)36-24-7-6-23(25(19-24)32(33,34)35)20-41-12-10-39(2)11-13-41/h4-9,18-19H,10-17,20H2,1-3H3,(H,36,43).

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

4-methyl-3-(5-methyl-2-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 623.68 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-(5-methyl-2-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146556616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).