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]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide

C65H67F8N17O5 — CID 122456816

IUPAC5-[[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]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(Nc3nccc(N(C)c4ccc(NC(=O)Nc5cc(F)cc(C(F)(F)F)c5)cc4)n3)cc2C(=O)O)CC1.CNC(=O)c1cc(Nc2nccc(NCc3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C33H35F4N9O2.C32H32F4N8O3/c1-38-30(47)28-18-26(8-5-22(28)20-46-13-11-45(2)12-14-46)41-31-39-10-9-29(44-31)40-19-21-3-6-25(7-4-21)42-32(48)43-27-16-23(33(35,36)37)15-24(34)17-27;1-42-11-13-44(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,11-14,19-20H2,1-2H3,(H,38,47)(H2,42,43,48)(H2,39,40,41,44);3-10,15-18H,11-14,19H2,1-2H3,(H,45,46)(H,37,38,41)(H2,39,40,47)
InChIKeyJUDFAGYAURVZLY-UHFFFAOYSA-N
MW1318.35 g/mol
LogP11.98
Rot. Bonds19

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]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide

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]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 122456816) has the molecular formula C65H67F8N17O5 and a molecular weight of 1318.35 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;5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide.

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;5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID122456816
Molecular FormulaC65H67F8N17O5
Molecular Weight1318.35 g/mol
Exact Mass1317.54
IUPAC Name5-[[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]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(Nc3nccc(N(C)c4ccc(NC(=O)Nc5cc(F)cc(C(F)(F)F)c5)cc4)n3)cc2C(=O)O)CC1.CNC(=O)c1cc(Nc2nccc(NCc3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C33H35F4N9O2.C32H32F4N8O3/c1-38-30(47)28-18-26(8-5-22(28)20-46-13-11-45(2)12-14-46)41-31-39-10-9-29(44-31)40-19-21-3-6-25(7-4-21)42-32(48)43-27-16-23(33(35,36)37)15-24(34)17-27;1-42-11-13-44(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,11-14,19-20H2,1-2H3,(H,38,47)(H2,42,43,48)(H2,39,40,41,44);3-10,15-18H,11-14,19H2,1-2H3,(H,45,46)(H,37,38,41)(H2,39,40,47)
InChIKeyJUDFAGYAURVZLY-UHFFFAOYSA-N
XLogP11.98
TPSA252.51 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001318.35
LogP ≤ 511.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze 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]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide 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;5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide?
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;5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 122456816) is 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]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide.
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;5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide?
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;5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide is CN1CCN(Cc2ccc(Nc3nccc(N(C)c4ccc(NC(=O)Nc5cc(F)cc(C(F)(F)F)c5)cc4)n3)cc2C(=O)O)CC1.CNC(=O)c1cc(Nc2nccc(NCc3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1CN1CCN(C)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;5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is JUDFAGYAURVZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F4N9O2.C32H32F4N8O3/c1-38-30(47)28-18-26(8-5-22(28)20-46-13-11-45(2)12-14-46)41-31-39-10-9-29(44-31)40-19-21-3-6-25(7-4-21)42-32(48)43-27-16-23(33(35,36)37)15-24(34)17-27;1-42-11-13-44(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,11-14,19-20H2,1-2H3,(H,38,47)(H2,42,43,48)(H2,39,40,41,44);3-10,15-18H,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]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide?
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]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 1318.35 g/mol, XLogP of 11.98, 19 rotatable bonds, 9 hydrogen bond donors, and 16 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;5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 122456816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).