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

C32H31F3N6O2S — CID 146556111

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

N-[2-methyl-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556111) has the molecular formula C32H31F3N6O2S and a molecular weight of 620.70 g/mol. Its IUPAC name is N-[2-methyl-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146556111
• Molecular Formula: C32H31F3N6O2S
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.22
• IUPAC Name: N-[2-methyl-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(Oc2nc(-c3ccsc3)nc3ccn(C)c23)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H31F3N6O2S/c1-20-4-7-24(43-31-28-26(8-10-40(28)3)36-29(38-31)23-9-15-44-19-23)17-27(20)37-30(42)21-5-6-22(25(16-21)32(33,34)35)18-41-13-11-39(2)12-14-41/h4-10,15-17,19H,11-14,18H2,1-3H3,(H,37,42)
• InChIKey: NFQQEUZCJUOGTJ-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 75.52 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	620.70
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-methyl-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146556111) is N-[2-methyl-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-methyl-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(Oc2nc(-c3ccsc3)nc3ccn(C)c23)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.

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

The InChIKey is NFQQEUZCJUOGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O2S/c1-20-4-7-24(43-31-28-26(8-10-40(28)3)36-29(38-31)23-9-15-44-19-23)17-27(20)37-30(42)21-5-6-22(25(16-21)32(33,34)35)18-41-13-11-39(2)12-14-41/h4-10,15-17,19H,11-14,18H2,1-3H3,(H,37,42).

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

N-[2-methyl-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 620.70 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146556111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).