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

C32H32F4N8O3 — CID 122456516

IUPAC5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCN1CCN(Cc2ccc(Nc3nccc(N(C)c4ccc(NC(=O)Nc5cc(F)cc(C(F)(F)F)c5)cc4)n3)cc2C(=O)O)CC1
InChIInChI=1S/C32H32F4N8O3/c1-42-11-13-44(14-12-42)19-20-3-4-24(18-27(20)29(45)46)38-30-37-10-9-28(41-30)43(2)26-7-5-23(6-8-26)39-31(47)40-25-16-21(32(34,35)36)15-22(33)17-25/h3-10,15-18H,11-14,19H2,1-2H3,(H,45,46)(H,37,38,41)(H2,39,40,47)
InChIKeyGLXPWNHJKFFDJE-UHFFFAOYSA-N
MW652.65 g/mol
LogP6.24
Rot. Bonds9

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

5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 122456516) has the molecular formula C32H32F4N8O3 and a molecular weight of 652.65 g/mol. Its IUPAC name is 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid
PubChem CID122456516
Molecular FormulaC32H32F4N8O3
Molecular Weight652.65 g/mol
Exact Mass652.25
IUPAC Name5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCN1CCN(Cc2ccc(Nc3nccc(N(C)c4ccc(NC(=O)Nc5cc(F)cc(C(F)(F)F)c5)cc4)n3)cc2C(=O)O)CC1
InChIInChI=1S/C32H32F4N8O3/c1-42-11-13-44(14-12-42)19-20-3-4-24(18-27(20)29(45)46)38-30-37-10-9-28(41-30)43(2)26-7-5-23(6-8-26)39-31(47)40-25-16-21(32(34,35)36)15-22(33)17-25/h3-10,15-18H,11-14,19H2,1-2H3,(H,45,46)(H,37,38,41)(H2,39,40,47)
InChIKeyGLXPWNHJKFFDJE-UHFFFAOYSA-N
XLogP6.24
TPSA125.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.65
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid (CID 122456516) is 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid is CN1CCN(Cc2ccc(Nc3nccc(N(C)c4ccc(NC(=O)Nc5cc(F)cc(C(F)(F)F)c5)cc4)n3)cc2C(=O)O)CC1.
What is the InChIKey of 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is GLXPWNHJKFFDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N8O3/c1-42-11-13-44(14-12-42)19-20-3-4-24(18-27(20)29(45)46)38-30-37-10-9-28(41-30)43(2)26-7-5-23(6-8-26)39-31(47)40-25-16-21(32(34,35)36)15-22(33)17-25/h3-10,15-18H,11-14,19H2,1-2H3,(H,45,46)(H,37,38,41)(H2,39,40,47).
What are the key properties of 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 652.65 g/mol, XLogP of 6.24, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 122456516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).