N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;methane

C111H91Cl2F5N20O9S — CID 159234077

About N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;methane

N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;methane (PubChem CID 159234077) has the molecular formula C111H91Cl2F5N20O9S and a molecular weight of 2050.06 g/mol. Its IUPAC name is N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;methane.

Molecular Properties

• Compound Name: N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;methane
• PubChem CID: 159234077
• Molecular Formula: C111H91Cl2F5N20O9S
• Molecular Weight: 2050.06 g/mol
• Exact Mass: 2047.65
• IUPAC Name: N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;methane
• SMILES: C.C#Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(N(C)c3cccnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cccnc3)c2)c1.O=C(Nc1cc(F)cc(Oc2cncnc2)c1)c1cscn1.[2H]C([2H])([2H])N(c1cncnc1)c1cc(NC(=O)c2cccc(C)c2)ccc1Cl
• InChI: InChI=1S/C20H15ClN4O.C20H18FN3O.C19H17ClN4O.C19H15FN2O2.C18H13F2N3O2.C14H9FN4O2S.CH4/c1-3-14-5-4-6-15(7-14)20(26)24-17-8-16(21)9-18(10-17)25(2)19-11-22-13-23-12-19;1-14-5-3-6-15(9-14)20(25)23-17-10-16(21)11-19(12-17)24(2)18-7-4-8-22-13-18;1-13-4-3-5-14(8-13)19(25)23-15-6-7-17(20)18(9-15)24(2)16-10-21-12-22-11-16;1-13-4-2-5-14(8-13)19(23)22-16-9-15(20)10-18(11-16)24-17-6-3-7-21-12-17;1-11-3-2-4-12(5-11)18(24)23-13-6-15(19)17(20)16(7-13)25-14-8-21-10-22-9-14;15-9-1-10(19-14(20)13-6-22-8-18-13)3-11(2-9)21-12-4-16-7-17-5-12;/h1,4-13H,2H3,(H,24,26);3-13H,1-2H3,(H,23,25);3-12H,1-2H3,(H,23,25);2-12H,1H3,(H,22,23);2-10H,1H3,(H,23,24);1-8H,(H,19,20);1H4/i;;2D3
• InChIKey: KTGGIMNKVVDIOS-QRIJWADMSA-N
• XLogP: 25.57
• TPSA: 353.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2050.06
LogP ≤ 5	25.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;methane?

The IUPAC name of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;methane (CID 159234077) is N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;methane.

What is the SMILES notation for N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;methane?

The canonical SMILES for N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;methane is C.C#Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(N(C)c3cccnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cccnc3)c2)c1.O=C(Nc1cc(F)cc(Oc2cncnc2)c1)c1cscn1.[2H]C([2H])([2H])N(c1cncnc1)c1cc(NC(=O)c2cccc(C)c2)ccc1Cl.

What is the InChIKey of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;methane?

The InChIKey is KTGGIMNKVVDIOS-QRIJWADMSA-N. The full InChI is InChI=1S/C20H15ClN4O.C20H18FN3O.C19H17ClN4O.C19H15FN2O2.C18H13F2N3O2.C14H9FN4O2S.CH4/c1-3-14-5-4-6-15(7-14)20(26)24-17-8-16(21)9-18(10-17)25(2)19-11-22-13-23-12-19;1-14-5-3-6-15(9-14)20(25)23-17-10-16(21)11-19(12-17)24(2)18-7-4-8-22-13-18;1-13-4-3-5-14(8-13)19(25)23-15-6-7-17(20)18(9-15)24(2)16-10-21-12-22-11-16;1-13-4-2-5-14(8-13)19(23)22-16-9-15(20)10-18(11-16)24-17-6-3-7-21-12-17;1-11-3-2-4-12(5-11)18(24)23-13-6-15(19)17(20)16(7-13)25-14-8-21-10-22-9-14;15-9-1-10(19-14(20)13-6-22-8-18-13)3-11(2-9)21-12-4-16-7-17-5-12;/h1,4-13H,2H3,(H,24,26);3-13H,1-2H3,(H,23,25);3-12H,1-2H3,(H,23,25);2-12H,1H3,(H,22,23);2-10H,1H3,(H,23,24);1-8H,(H,19,20);1H4/i;;2D3;;;;.

What are the key properties of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;methane?

N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;methane has a molecular weight of 2050.06 g/mol, XLogP of 25.57, 25 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;methane is sourced from PubChem (CID 159234077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).