2-methyl-N-[4-[[4-(methylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide

C31H31F3N8O2S — CID 162610529

IUPAC2-methyl-N-[4-[[4-(methylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide
SMILESCNN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccsc5)nc5c4ncn5C)ccc3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H31F3N8O2S/c1-19-4-7-23(44-30-26-28(40(3)18-36-26)38-27(39-30)21-8-13-45-17-21)15-24(19)29(43)37-22-6-5-20(25(14-22)31(32,33)34)16-41-9-11-42(35-2)12-10-41/h4-8,13-15,17-18,35H,9-12,16H2,1-3H3,(H,37,43)
InChIKeyCRFATYBXNQBHTD-UHFFFAOYSA-N
MW636.70 g/mol
LogP5.72
Rot. Bonds8

About 2-methyl-N-[4-[[4-(methylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide

2-methyl-N-[4-[[4-(methylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide (PubChem CID 162610529) has the molecular formula C31H31F3N8O2S and a molecular weight of 636.70 g/mol. Its IUPAC name is 2-methyl-N-[4-[[4-(methylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[4-(methylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide
PubChem CID162610529
Molecular FormulaC31H31F3N8O2S
Molecular Weight636.70 g/mol
Exact Mass636.22
IUPAC Name2-methyl-N-[4-[[4-(methylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide
SMILESCNN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccsc5)nc5c4ncn5C)ccc3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H31F3N8O2S/c1-19-4-7-23(44-30-26-28(40(3)18-36-26)38-27(39-30)21-8-13-45-17-21)15-24(19)29(43)37-22-6-5-20(25(14-22)31(32,33)34)16-41-9-11-42(35-2)12-10-41/h4-8,13-15,17-18,35H,9-12,16H2,1-3H3,(H,37,43)
InChIKeyCRFATYBXNQBHTD-UHFFFAOYSA-N
XLogP5.72
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[4-(methylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide?
The IUPAC name of 2-methyl-N-[4-[[4-(methylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide (CID 162610529) is 2-methyl-N-[4-[[4-(methylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide.
What is the SMILES notation for 2-methyl-N-[4-[[4-(methylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide?
The canonical SMILES for 2-methyl-N-[4-[[4-(methylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide is CNN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccsc5)nc5c4ncn5C)ccc3C)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-methyl-N-[4-[[4-(methylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide?
The InChIKey is CRFATYBXNQBHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N8O2S/c1-19-4-7-23(44-30-26-28(40(3)18-36-26)38-27(39-30)21-8-13-45-17-21)15-24(19)29(43)37-22-6-5-20(25(14-22)31(32,33)34)16-41-9-11-42(35-2)12-10-41/h4-8,13-15,17-18,35H,9-12,16H2,1-3H3,(H,37,43).
What are the key properties of 2-methyl-N-[4-[[4-(methylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide?
2-methyl-N-[4-[[4-(methylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide has a molecular weight of 636.70 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[4-(methylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide is sourced from PubChem (CID 162610529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).