N-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;bis(N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);3-methoxy-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide

C94H85F4N21O6 — CID 160926771

IUPACN-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;bis(N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);3-methoxy-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide
SMILESCOc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(N(C)c3cncnc3)c(F)cc2F)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)n1
InChIInChI=1S/C19H16F2N4O.2C19H17FN4O.C19H18N4O2.C18H17N5O/c1-12-4-3-5-13(6-12)19(26)24-17-8-18(16(21)7-15(17)20)25(2)14-9-22-11-23-10-14;2*1-13-4-3-5-14(6-13)19(25)23-16-7-15(20)8-17(9-16)24(2)18-10-21-12-22-11-18;1-23(17-11-20-13-21-12-17)16-7-4-6-15(10-16)22-19(24)14-5-3-8-18(9-14)25-2;1-13-5-3-8-17(21-13)18(24)22-14-6-4-7-15(9-14)23(2)16-10-19-12-20-11-16/h3-11H,1-2H3,(H,24,26);2*3-12H,1-2H3,(H,23,25);3-13H,1-2H3,(H,22,24);3-12H,1-2H3,(H,22,24)
InChIKeySSTBITRUIIVESO-UHFFFAOYSA-N
MW1680.85 g/mol
LogP18.68
Rot. Bonds21

About N-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;bis(N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);3-methoxy-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide

N-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;bis(N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);3-methoxy-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide (PubChem CID 160926771) has the molecular formula C94H85F4N21O6 and a molecular weight of 1680.85 g/mol. Its IUPAC name is N-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;bis(N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);3-methoxy-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;bis(N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);3-methoxy-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide
PubChem CID160926771
Molecular FormulaC94H85F4N21O6
Molecular Weight1680.85 g/mol
Exact Mass1679.69
IUPAC NameN-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;bis(N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);3-methoxy-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide
SMILESCOc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(N(C)c3cncnc3)c(F)cc2F)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)n1
InChIInChI=1S/C19H16F2N4O.2C19H17FN4O.C19H18N4O2.C18H17N5O/c1-12-4-3-5-13(6-12)19(26)24-17-8-18(16(21)7-15(17)20)25(2)14-9-22-11-23-10-14;2*1-13-4-3-5-14(6-13)19(25)23-16-7-15(20)8-17(9-16)24(2)18-10-21-12-22-11-18;1-23(17-11-20-13-21-12-17)16-7-4-6-15(10-16)22-19(24)14-5-3-8-18(9-14)25-2;1-13-5-3-8-17(21-13)18(24)22-14-6-4-7-15(9-14)23(2)16-10-19-12-20-11-16/h3-11H,1-2H3,(H,24,26);2*3-12H,1-2H3,(H,23,25);3-13H,1-2H3,(H,22,24);3-12H,1-2H3,(H,22,24)
InChIKeySSTBITRUIIVESO-UHFFFAOYSA-N
XLogP18.68
TPSA312.72 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001680.85
LogP ≤ 518.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze N-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;bis(N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);3-methoxy-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;bis(N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);3-methoxy-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;bis(N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);3-methoxy-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide (CID 160926771) is N-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;bis(N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);3-methoxy-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;bis(N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);3-methoxy-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;bis(N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);3-methoxy-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide is COc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(N(C)c3cncnc3)c(F)cc2F)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)n1.
What is the InChIKey of N-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;bis(N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);3-methoxy-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide?
The InChIKey is SSTBITRUIIVESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O.2C19H17FN4O.C19H18N4O2.C18H17N5O/c1-12-4-3-5-13(6-12)19(26)24-17-8-18(16(21)7-15(17)20)25(2)14-9-22-11-23-10-14;2*1-13-4-3-5-14(6-13)19(25)23-16-7-15(20)8-17(9-16)24(2)18-10-21-12-22-11-18;1-23(17-11-20-13-21-12-17)16-7-4-6-15(10-16)22-19(24)14-5-3-8-18(9-14)25-2;1-13-5-3-8-17(21-13)18(24)22-14-6-4-7-15(9-14)23(2)16-10-19-12-20-11-16/h3-11H,1-2H3,(H,24,26);2*3-12H,1-2H3,(H,23,25);3-13H,1-2H3,(H,22,24);3-12H,1-2H3,(H,22,24).
What are the key properties of N-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;bis(N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);3-methoxy-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide?
N-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;bis(N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);3-methoxy-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide has a molecular weight of 1680.85 g/mol, XLogP of 18.68, 21 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;bis(N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);3-methoxy-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 160926771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).