1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-ethynyl-2-pyridinyl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;bis(1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone)

C96H83ClF4N20O5 — CID 157241787

IUPAC1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-ethynyl-2-pyridinyl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;bis(1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone)
SMILESC#Cc1ccc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)nc1.Cc1ccc(CC(=O)c2cc(Cl)cc(N(C)c3cncnc3)c2)nc1.Cc1ccnc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)c1.Cc1cncc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)c1.Cc1cncc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)c1
InChIInChI=1S/C20H15FN4O.C19H17ClN4O.3C19H17FN4O/c1-3-14-4-5-17(24-10-14)9-20(26)15-6-16(21)8-18(7-15)25(2)19-11-22-13-23-12-19;1-13-3-4-16(23-9-13)8-19(25)14-5-15(20)7-17(6-14)24(2)18-10-21-12-22-11-18;2*1-13-3-14(9-21-8-13)4-19(25)15-5-16(20)7-17(6-15)24(2)18-10-22-12-23-11-18;1-13-3-4-23-16(5-13)9-19(25)14-6-15(20)8-17(7-14)24(2)18-10-21-12-22-11-18/h1,4-8,10-13H,9H2,2H3;3-7,9-12H,8H2,1-2H3;2*3,5-12H,4H2,1-2H3;3-8,10-12H,9H2,1-2H3
InChIKeyAVHKWPCIDYJEIE-UHFFFAOYSA-N
MW1708.30 g/mol
LogP17.75
Rot. Bonds25

About 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-ethynyl-2-pyridinyl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;bis(1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone)

1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-ethynyl-2-pyridinyl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;bis(1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone) (PubChem CID 157241787) has the molecular formula C96H83ClF4N20O5 and a molecular weight of 1708.30 g/mol. Its IUPAC name is 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-ethynyl-2-pyridinyl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;bis(1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone).

Molecular Properties

Compound Name1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-ethynyl-2-pyridinyl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;bis(1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone)
PubChem CID157241787
Molecular FormulaC96H83ClF4N20O5
Molecular Weight1708.30 g/mol
Exact Mass1706.65
IUPAC Name1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-ethynyl-2-pyridinyl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;bis(1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone)
SMILESC#Cc1ccc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)nc1.Cc1ccc(CC(=O)c2cc(Cl)cc(N(C)c3cncnc3)c2)nc1.Cc1ccnc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)c1.Cc1cncc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)c1.Cc1cncc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)c1
InChIInChI=1S/C20H15FN4O.C19H17ClN4O.3C19H17FN4O/c1-3-14-4-5-17(24-10-14)9-20(26)15-6-16(21)8-18(7-15)25(2)19-11-22-13-23-12-19;1-13-3-4-16(23-9-13)8-19(25)14-5-15(20)7-17(6-14)24(2)18-10-21-12-22-11-18;2*1-13-3-14(9-21-8-13)4-19(25)15-5-16(20)7-17(6-15)24(2)18-10-22-12-23-11-18;1-13-3-4-23-16(5-13)9-19(25)14-6-15(20)8-17(7-14)24(2)18-10-21-12-22-11-18/h1,4-8,10-13H,9H2,2H3;3-7,9-12H,8H2,1-2H3;2*3,5-12H,4H2,1-2H3;3-8,10-12H,9H2,1-2H3
InChIKeyAVHKWPCIDYJEIE-UHFFFAOYSA-N
XLogP17.75
TPSA294.90 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001708.30
LogP ≤ 517.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-ethynyl-2-pyridinyl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;bis(1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-ethynyl-2-pyridinyl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;bis(1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone)?
The IUPAC name of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-ethynyl-2-pyridinyl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;bis(1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone) (CID 157241787) is 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-ethynyl-2-pyridinyl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;bis(1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone).
What is the SMILES notation for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-ethynyl-2-pyridinyl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;bis(1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone)?
The canonical SMILES for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-ethynyl-2-pyridinyl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;bis(1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone) is C#Cc1ccc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)nc1.Cc1ccc(CC(=O)c2cc(Cl)cc(N(C)c3cncnc3)c2)nc1.Cc1ccnc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)c1.Cc1cncc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)c1.Cc1cncc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)c1.
What is the InChIKey of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-ethynyl-2-pyridinyl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;bis(1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone)?
The InChIKey is AVHKWPCIDYJEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O.C19H17ClN4O.3C19H17FN4O/c1-3-14-4-5-17(24-10-14)9-20(26)15-6-16(21)8-18(7-15)25(2)19-11-22-13-23-12-19;1-13-3-4-16(23-9-13)8-19(25)14-5-15(20)7-17(6-14)24(2)18-10-21-12-22-11-18;2*1-13-3-14(9-21-8-13)4-19(25)15-5-16(20)7-17(6-15)24(2)18-10-22-12-23-11-18;1-13-3-4-23-16(5-13)9-19(25)14-6-15(20)8-17(7-14)24(2)18-10-21-12-22-11-18/h1,4-8,10-13H,9H2,2H3;3-7,9-12H,8H2,1-2H3;2*3,5-12H,4H2,1-2H3;3-8,10-12H,9H2,1-2H3.
What are the key properties of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-ethynyl-2-pyridinyl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;bis(1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone)?
1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-ethynyl-2-pyridinyl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;bis(1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone) has a molecular weight of 1708.30 g/mol, XLogP of 17.75, 25 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-2-pyridinyl)ethanone;2-(5-ethynyl-2-pyridinyl)-1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;bis(1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone) is sourced from PubChem (CID 157241787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).