methyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate

C33H34F4N8O3 — CID 122495658

IUPACmethyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cc(Nc2nccc(N(C)c3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C33H34F4N8O3/c1-43-12-14-45(15-13-43)20-21-4-5-25(19-28(21)30(46)48-3)39-31-38-11-10-29(42-31)44(2)27-8-6-24(7-9-27)40-32(47)41-26-17-22(33(35,36)37)16-23(34)18-26/h4-11,16-19H,12-15,20H2,1-3H3,(H,38,39,42)(H2,40,41,47)
InChIKeyZYIKGYVNRHGUFM-UHFFFAOYSA-N
MW666.68 g/mol
LogP6.32
Rot. Bonds9

About methyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate

methyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate (PubChem CID 122495658) has the molecular formula C33H34F4N8O3 and a molecular weight of 666.68 g/mol. Its IUPAC name is methyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate
PubChem CID122495658
Molecular FormulaC33H34F4N8O3
Molecular Weight666.68 g/mol
Exact Mass666.27
IUPAC Namemethyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cc(Nc2nccc(N(C)c3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C33H34F4N8O3/c1-43-12-14-45(15-13-43)20-21-4-5-25(19-28(21)30(46)48-3)39-31-38-11-10-29(42-31)44(2)27-8-6-24(7-9-27)40-32(47)41-26-17-22(33(35,36)37)16-23(34)18-26/h4-11,16-19H,12-15,20H2,1-3H3,(H,38,39,42)(H2,40,41,47)
InChIKeyZYIKGYVNRHGUFM-UHFFFAOYSA-N
XLogP6.32
TPSA114.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate (CID 122495658) is methyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate is COC(=O)c1cc(Nc2nccc(N(C)c3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1CN1CCN(C)CC1.
What is the InChIKey of methyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate?
The InChIKey is ZYIKGYVNRHGUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N8O3/c1-43-12-14-45(15-13-43)20-21-4-5-25(19-28(21)30(46)48-3)39-31-38-11-10-29(42-31)44(2)27-8-6-24(7-9-27)40-32(47)41-26-17-22(33(35,36)37)16-23(34)18-26/h4-11,16-19H,12-15,20H2,1-3H3,(H,38,39,42)(H2,40,41,47).
What are the key properties of methyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate?
methyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate has a molecular weight of 666.68 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 122495658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).