N-chloro-4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

C101H94Cl5FN28O6 — CID 173093138

IUPACN-chloro-4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C5CC5)[nH]n4)n3)cc2C)cc1.CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(-c5ccccc5)[nH]n4)n3)cc2C)cc1.CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccn(C)n4)n3)cc2C)cc1.Cc1cc(Nc2nc(Nc3ccc(-c4ccc(C(=O)N(C)Cl)cc4)cc3C)ncc2Cl)n[nH]1
InChIInChI=1S/C29H26ClN7O2.C25H23ClFN7O.C24H24ClN7O2.C23H21Cl2N7O/c1-17-13-24(25(39-3)14-21(17)18-9-11-20(12-10-18)28(38)31-2)33-29-32-16-22(30)27(35-29)34-26-15-23(36-37-26)19-7-5-4-6-8-19;1-13-9-21(19(27)10-17(13)14-3-7-16(8-4-14)24(35)28-2)30-25-29-12-18(26)23(32-25)31-22-11-20(33-34-22)15-5-6-15;1-14-11-19(20(34-4)12-17(14)15-5-7-16(8-6-15)23(33)26-2)28-24-27-13-18(25)22(30-24)29-21-9-10-32(3)31-21;1-13-10-17(15-4-6-16(7-5-15)22(33)32(3)25)8-9-19(13)27-23-26-12-18(24)21(29-23)28-20-11-14(2)30-31-20/h4-16H,1-3H3,(H,31,38)(H3,32,33,34,35,36,37);3-4,7-12,15H,5-6H2,1-2H3,(H,28,35)(H3,29,30,31,32,33,34);5-13H,1-4H3,(H,26,33)(H2,27,28,29,30,31);4-12H,1-3H3,(H3,26,27,28,29,30,31)
InChIKeyRALWFLAEELUXRM-UHFFFAOYSA-N
MW1992.32 g/mol
LogP22.59
Rot. Bonds28

About N-chloro-4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

N-chloro-4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (PubChem CID 173093138) has the molecular formula C101H94Cl5FN28O6 and a molecular weight of 1992.32 g/mol. Its IUPAC name is N-chloro-4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-chloro-4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
PubChem CID173093138
Molecular FormulaC101H94Cl5FN28O6
Molecular Weight1992.32 g/mol
Exact Mass1988.63
IUPAC NameN-chloro-4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C5CC5)[nH]n4)n3)cc2C)cc1.CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(-c5ccccc5)[nH]n4)n3)cc2C)cc1.CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccn(C)n4)n3)cc2C)cc1.Cc1cc(Nc2nc(Nc3ccc(-c4ccc(C(=O)N(C)Cl)cc4)cc3C)ncc2Cl)n[nH]1
InChIInChI=1S/C29H26ClN7O2.C25H23ClFN7O.C24H24ClN7O2.C23H21Cl2N7O/c1-17-13-24(25(39-3)14-21(17)18-9-11-20(12-10-18)28(38)31-2)33-29-32-16-22(30)27(35-29)34-26-15-23(36-37-26)19-7-5-4-6-8-19;1-13-9-21(19(27)10-17(13)14-3-7-16(8-4-14)24(35)28-2)30-25-29-12-18(26)23(32-25)31-22-11-20(33-34-22)15-5-6-15;1-14-11-19(20(34-4)12-17(14)15-5-7-16(8-6-15)23(33)26-2)28-24-27-13-18(25)22(30-24)29-21-9-10-32(3)31-21;1-13-10-17(15-4-6-16(7-5-15)22(33)32(3)25)8-9-19(13)27-23-26-12-18(24)21(29-23)28-20-11-14(2)30-31-20/h4-16H,1-3H3,(H,31,38)(H3,32,33,34,35,36,37);3-4,7-12,15H,5-6H2,1-2H3,(H,28,35)(H3,29,30,31,32,33,34);5-13H,1-4H3,(H,26,33)(H2,27,28,29,30,31);4-12H,1-3H3,(H3,26,27,28,29,30,31)
InChIKeyRALWFLAEELUXRM-UHFFFAOYSA-N
XLogP22.59
TPSA429.29 Ų
H-Bond Donors14
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001992.32
LogP ≤ 522.59
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze N-chloro-4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-chloro-4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The IUPAC name of N-chloro-4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (CID 173093138) is N-chloro-4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for N-chloro-4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The canonical SMILES for N-chloro-4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C5CC5)[nH]n4)n3)cc2C)cc1.CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(-c5ccccc5)[nH]n4)n3)cc2C)cc1.CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccn(C)n4)n3)cc2C)cc1.Cc1cc(Nc2nc(Nc3ccc(-c4ccc(C(=O)N(C)Cl)cc4)cc3C)ncc2Cl)n[nH]1.
What is the InChIKey of N-chloro-4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The InChIKey is RALWFLAEELUXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7O2.C25H23ClFN7O.C24H24ClN7O2.C23H21Cl2N7O/c1-17-13-24(25(39-3)14-21(17)18-9-11-20(12-10-18)28(38)31-2)33-29-32-16-22(30)27(35-29)34-26-15-23(36-37-26)19-7-5-4-6-8-19;1-13-9-21(19(27)10-17(13)14-3-7-16(8-4-14)24(35)28-2)30-25-29-12-18(26)23(32-25)31-22-11-20(33-34-22)15-5-6-15;1-14-11-19(20(34-4)12-17(14)15-5-7-16(8-6-15)23(33)26-2)28-24-27-13-18(25)22(30-24)29-21-9-10-32(3)31-21;1-13-10-17(15-4-6-16(7-5-15)22(33)32(3)25)8-9-19(13)27-23-26-12-18(24)21(29-23)28-20-11-14(2)30-31-20/h4-16H,1-3H3,(H,31,38)(H3,32,33,34,35,36,37);3-4,7-12,15H,5-6H2,1-2H3,(H,28,35)(H3,29,30,31,32,33,34);5-13H,1-4H3,(H,26,33)(H2,27,28,29,30,31);4-12H,1-3H3,(H3,26,27,28,29,30,31).
What are the key properties of N-chloro-4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
N-chloro-4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide has a molecular weight of 1992.32 g/mol, XLogP of 22.59, 28 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 173093138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).