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

C32H31F3N6O2 — CID 146581463

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

3-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146581463) has the molecular formula C32H31F3N6O2 and a molecular weight of 588.63 g/mol. Its IUPAC name is 3-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146581463
• Molecular Formula: C32H31F3N6O2
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.25
• IUPAC Name: 3-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]methyl]-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)cc1Cc1nc(-c2ccoc2)nc2cc[nH]c12
• InChI: InChI=1S/C32H31F3N6O2/c1-20-3-4-21(15-24(20)16-28-29-27(7-9-36-29)38-30(39-28)23-8-14-43-19-23)31(42)37-25-6-5-22(26(17-25)32(33,34)35)18-41-12-10-40(2)11-13-41/h3-9,14-15,17,19,36H,10-13,16,18H2,1-2H3,(H,37,42)
• InChIKey: IMRIWPYHNVAHCL-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 90.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146581463) is 3-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 3-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]methyl]-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)cc1Cc1nc(-c2ccoc2)nc2cc[nH]c12.

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

The InChIKey is IMRIWPYHNVAHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O2/c1-20-3-4-21(15-24(20)16-28-29-27(7-9-36-29)38-30(39-28)23-8-14-43-19-23)31(42)37-25-6-5-22(26(17-25)32(33,34)35)18-41-12-10-40(2)11-13-41/h3-9,14-15,17,19,36H,10-13,16,18H2,1-2H3,(H,37,42).

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

3-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 588.63 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146581463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).