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

C32H31F3N6O2S — CID 146556608

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)OC4=NC(=NC5=C4N(C=C5)C)C6=CSC=C6
InChIInChI=1S/C32H31F3N6O2S/c1-20-4-5-21(16-27(20)43-31-28-26(8-10-40(28)3)37-29(38-31)23-9-15-44-19-23)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)
InChIKeyVMFSSKFCTBSJLB-UHFFFAOYSA-N
MW620.70 g/mol
LogP5.30
Rot. Bonds7

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

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 146556608) has the molecular formula C32H31F3N6O2S and a molecular weight of 620.70 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
PubChem CID146556608
Molecular FormulaC32H31F3N6O2S
Molecular Weight620.70 g/mol
Exact Mass620.22
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)OC4=NC(=NC5=C4N(C=C5)C)C6=CSC=C6
InChIInChI=1S/C32H31F3N6O2S/c1-20-4-5-21(16-27(20)43-31-28-26(8-10-40(28)3)37-29(38-31)23-9-15-44-19-23)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)
InChIKeyVMFSSKFCTBSJLB-UHFFFAOYSA-N
XLogP5.30
TPSA104.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity971

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146556195
2,6-difluoro-N-[[5-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2-pyridinyl]carbamoyl]benzamide
CID 56661467
US11352354, Example V-c-63
CID 146621845
2-[(5-ethoxypyridin-2-yl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 10007883
2-fluoro-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]benzamide
CID 58236647
Methyl 3-[[2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetyl]amino]thiophene-2-carboxylate
CID 59130778
3-Fluoro-N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-2-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)biphenyl-4-carboxamide
CID 59684956
5-[6-(Piperidin-4-ylmethoxy)imidazo[1,2-a]pyridin-3-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide
CID 67436136
5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 68768515
N-methyl-4-[1-methyl-2-[3-thiophen-3-yl-4-(2,2,2-trifluoroethoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 70921758
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide
CID 71254198
2-[5-[6-(Piperidin-4-ylmethoxy)imidazo[1,2-a]pyridin-3-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]acetamide
CID 141605068

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide (CID 146556608) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide is CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)OC4=NC(=NC5=C4N(C=C5)C)C6=CSC=C6.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?
The InChIKey is VMFSSKFCTBSJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O2S/c1-20-4-5-21(16-27(20)43-31-28-26(8-10-40(28)3)37-29(38-31)23-9-15-44-19-23)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 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 620.70 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 146556608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).