2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide

C89H72Cl2F6N16O11S — CID 159582056

IUPAC2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide
SMILESCc1cccc(NC(=O)c2cccc(C(=O)Nc3cnc(Nc4ccc(S(=O)(=O)CCCN5CCCC5)cc4)nc3)c2)c1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OC(=O)c4ccccc4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H21ClF3N5O4.C32H34N6O4S.C25H17ClF3N5O3/c33-27-14-11-23(39-28(42)20-7-4-8-21(15-20)32(34,35)36)16-26(27)29(43)40-24-17-37-31(38-18-24)41-22-9-12-25(13-10-22)45-30(44)19-5-2-1-3-6-19;1-23-7-4-10-27(19-23)35-30(39)24-8-5-9-25(20-24)31(40)36-28-21-33-32(34-22-28)37-26-11-13-29(14-12-26)43(41,42)18-6-17-38-15-2-3-16-38;26-21-9-6-17(32-22(36)14-2-1-3-15(10-14)25(27,28)29)11-20(21)23(37)33-18-12-30-24(31-13-18)34-16-4-7-19(35)8-5-16/h1-18H,(H,39,42)(H,40,43)(H,37,38,41);4-5,7-14,19-22H,2-3,6,15-18H2,1H3,(H,35,39)(H,36,40)(H,33,34,37);1-13,35H,(H,32,36)(H,33,37)(H,30,31,34)
InChIKeyMJDIMMORFBWGNG-UHFFFAOYSA-N
MW1758.62 g/mol
LogP19.01
Rot. Bonds25

About 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide

2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide (PubChem CID 159582056) has the molecular formula C89H72Cl2F6N16O11S and a molecular weight of 1758.62 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide
PubChem CID159582056
Molecular FormulaC89H72Cl2F6N16O11S
Molecular Weight1758.62 g/mol
Exact Mass1756.46
IUPAC Name2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide
SMILESCc1cccc(NC(=O)c2cccc(C(=O)Nc3cnc(Nc4ccc(S(=O)(=O)CCCN5CCCC5)cc4)nc3)c2)c1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OC(=O)c4ccccc4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H21ClF3N5O4.C32H34N6O4S.C25H17ClF3N5O3/c33-27-14-11-23(39-28(42)20-7-4-8-21(15-20)32(34,35)36)16-26(27)29(43)40-24-17-37-31(38-18-24)41-22-9-12-25(13-10-22)45-30(44)19-5-2-1-3-6-19;1-23-7-4-10-27(19-23)35-30(39)24-8-5-9-25(20-24)31(40)36-28-21-33-32(34-22-28)37-26-11-13-29(14-12-26)43(41,42)18-6-17-38-15-2-3-16-38;26-21-9-6-17(32-22(36)14-2-1-3-15(10-14)25(27,28)29)11-20(21)23(37)33-18-12-30-24(31-13-18)34-16-4-7-19(35)8-5-16/h1-18H,(H,39,42)(H,40,43)(H,37,38,41);4-5,7-14,19-22H,2-3,6,15-18H2,1H3,(H,35,39)(H,36,40)(H,33,34,37);1-13,35H,(H,32,36)(H,33,37)(H,30,31,34)
InChIKeyMJDIMMORFBWGNG-UHFFFAOYSA-N
XLogP19.01
TPSA371.94 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001758.62
LogP ≤ 519.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate
CID 123289084
2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(4-methoxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 159811816
N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-(3-methylphenyl)-1-[3-[2-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]acetyl]phenyl]ethanone
CID 159817548

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide (CID 159582056) is 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide is Cc1cccc(NC(=O)c2cccc(C(=O)Nc3cnc(Nc4ccc(S(=O)(=O)CCCN5CCCC5)cc4)nc3)c2)c1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OC(=O)c4ccccc4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide?
The InChIKey is MJDIMMORFBWGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClF3N5O4.C32H34N6O4S.C25H17ClF3N5O3/c33-27-14-11-23(39-28(42)20-7-4-8-21(15-20)32(34,35)36)16-26(27)29(43)40-24-17-37-31(38-18-24)41-22-9-12-25(13-10-22)45-30(44)19-5-2-1-3-6-19;1-23-7-4-10-27(19-23)35-30(39)24-8-5-9-25(20-24)31(40)36-28-21-33-32(34-22-28)37-26-11-13-29(14-12-26)43(41,42)18-6-17-38-15-2-3-16-38;26-21-9-6-17(32-22(36)14-2-1-3-15(10-14)25(27,28)29)11-20(21)23(37)33-18-12-30-24(31-13-18)34-16-4-7-19(35)8-5-16/h1-18H,(H,39,42)(H,40,43)(H,37,38,41);4-5,7-14,19-22H,2-3,6,15-18H2,1H3,(H,35,39)(H,36,40)(H,33,34,37);1-13,35H,(H,32,36)(H,33,37)(H,30,31,34).
What are the key properties of 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide?
2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide has a molecular weight of 1758.62 g/mol, XLogP of 19.01, 25 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;[4-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate;1-N-(3-methylphenyl)-3-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 159582056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).