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

C32H31F3N6O3 — CID 146556224

About 3-[2-(furan-3-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-(furan-3-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 146556224) has the molecular formula C32H31F3N6O3 and a molecular weight of 604.63 g/mol. Its IUPAC name is 3-[2-(furan-3-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-(furan-3-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: 146556224
• Molecular Formula: C32H31F3N6O3
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.24
• IUPAC Name: 3-[2-(furan-3-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(-c2ccoc2)nc2ccn(C)c12
• InChI: InChI=1S/C32H31F3N6O3/c1-20-4-5-21(16-27(20)44-31-28-26(8-10-40(28)3)37-29(38-31)23-9-15-43-19-23)30(42)36-24-7-6-22(25(17-24)32(33,34)35)18-41-13-11-39(2)12-14-41/h4-10,15-17,19H,11-14,18H2,1-3H3,(H,36,42)
• InChIKey: ISBSGAZZCGDZTH-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 88.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-3-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-(furan-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146556224) is 3-[2-(furan-3-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-(furan-3-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-(furan-3-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(-c2ccoc2)nc2ccn(C)c12.

What is the InChIKey of 3-[2-(furan-3-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 ISBSGAZZCGDZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O3/c1-20-4-5-21(16-27(20)44-31-28-26(8-10-40(28)3)37-29(38-31)23-9-15-43-19-23)30(42)36-24-7-6-22(25(17-24)32(33,34)35)18-41-13-11-39(2)12-14-41/h4-10,15-17,19H,11-14,18H2,1-3H3,(H,36,42).

What are the key properties of 3-[2-(furan-3-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-(furan-3-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 604.63 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(furan-3-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 146556224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).