3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C33H34F3N9O — CID 15950309

IUPAC3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H34F3N9O/c1-3-43-12-14-44(15-13-43)19-23-10-11-24(17-25(23)33(34,35)36)40-31(46)22-9-8-21(2)27(16-22)42-32-41-26-6-4-5-7-28(26)45(32)30-18-29(37)38-20-39-30/h4-11,16-18,20H,3,12-15,19H2,1-2H3,(H,40,46)(H,41,42)(H2,37,38,39)
InChIKeyPFIQMKZHLWNUCL-UHFFFAOYSA-N
MW629.69 g/mol
LogP5.86
Rot. Bonds8

About 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 15950309) has the molecular formula C33H34F3N9O and a molecular weight of 629.69 g/mol. Its IUPAC name is 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID15950309
Molecular FormulaC33H34F3N9O
Molecular Weight629.69 g/mol
Exact Mass629.28
IUPAC Name3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H34F3N9O/c1-3-43-12-14-44(15-13-43)19-23-10-11-24(17-25(23)33(34,35)36)40-31(46)22-9-8-21(2)27(16-22)42-32-41-26-6-4-5-7-28(26)45(32)30-18-29(37)38-20-39-30/h4-11,16-18,20H,3,12-15,19H2,1-2H3,(H,40,46)(H,41,42)(H2,37,38,39)
InChIKeyPFIQMKZHLWNUCL-UHFFFAOYSA-N
XLogP5.86
TPSA117.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.69
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 15950309) is 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is PFIQMKZHLWNUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N9O/c1-3-43-12-14-44(15-13-43)19-23-10-11-24(17-25(23)33(34,35)36)40-31(46)22-9-8-21(2)27(16-22)42-32-41-26-6-4-5-7-28(26)45(32)30-18-29(37)38-20-39-30/h4-11,16-18,20H,3,12-15,19H2,1-2H3,(H,40,46)(H,41,42)(H2,37,38,39).
What are the key properties of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 629.69 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 15950309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).