N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide

C95H84Cl2F2N22O5 — CID 157448959

IUPACN-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide
SMILESC#Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.CN(c1cncnc1)c1cccc(NC(=O)c2cccc(C(C)(F)F)n2)c1.Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)n1
InChIInChI=1S/C20H15ClN4O.C19H17ClN4O.C19H17F2N5O.C19H18N4O.C18H17N5O/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;1-13-4-3-5-14(6-13)19(25)23-16-7-15(20)8-17(9-16)24(2)18-10-21-12-22-11-18;1-19(20,21)17-8-4-7-16(25-17)18(27)24-13-5-3-6-14(9-13)26(2)15-10-22-12-23-11-15;1-14-5-3-6-15(9-14)19(24)22-16-7-4-8-17(10-16)23(2)18-11-20-13-21-12-18;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/h1,4-13H,2H3,(H,24,26);3-12H,1-2H3,(H,23,25);3-12H,1-2H3,(H,24,27);3-13H,1-2H3,(H,22,24);3-12H,1-2H3,(H,22,24)
InChIKeyBSOITUDUKYGJEU-UHFFFAOYSA-N
MW1722.77 g/mol
LogP19.60
Rot. Bonds21

About N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide

N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide (PubChem CID 157448959) has the molecular formula C95H84Cl2F2N22O5 and a molecular weight of 1722.77 g/mol. Its IUPAC name is N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-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-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide
PubChem CID157448959
Molecular FormulaC95H84Cl2F2N22O5
Molecular Weight1722.77 g/mol
Exact Mass1720.63
IUPAC NameN-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide
SMILESC#Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.CN(c1cncnc1)c1cccc(NC(=O)c2cccc(C(C)(F)F)n2)c1.Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)n1
InChIInChI=1S/C20H15ClN4O.C19H17ClN4O.C19H17F2N5O.C19H18N4O.C18H17N5O/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;1-13-4-3-5-14(6-13)19(25)23-16-7-15(20)8-17(9-16)24(2)18-10-21-12-22-11-18;1-19(20,21)17-8-4-7-16(25-17)18(27)24-13-5-3-6-14(9-13)26(2)15-10-22-12-23-11-15;1-14-5-3-6-15(9-14)19(24)22-16-7-4-8-17(10-16)23(2)18-11-20-13-21-12-18;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/h1,4-13H,2H3,(H,24,26);3-12H,1-2H3,(H,23,25);3-12H,1-2H3,(H,24,27);3-13H,1-2H3,(H,22,24);3-12H,1-2H3,(H,22,24)
InChIKeyBSOITUDUKYGJEU-UHFFFAOYSA-N
XLogP19.60
TPSA316.38 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001722.77
LogP ≤ 519.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-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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Related Compounds

4-[2-(4-Benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide
CID 18469967
2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 59652693
[4-[2-Amino-5-[2-[4-[4-[4-[2-amino-5-[2-[4-[4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-6-methyl-3-pyridinyl]piperidine-1-carbonyl]-3-chlorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]piperidin-1-yl]-[4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone
CID 123896323
N-tert-butyl-2-(4-chlorophenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide;N-tert-butyl-2-(4-fluorophenyl)-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide;N-tert-butyl-2-(4-propan-2-ylpyrimidin-5-yl)-6-[4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 129078651
N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;methane;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide
CID 157060273
(4-Chloro-3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(4-fluoro-3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(2-methyl-4-pyridinyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(4-methyl-2-pyridinyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;bis(4-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine);2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine;[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;2-[2-(trifluoromethyl)phenyl]-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 157273685
Bis(2-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-1-(3-methylphenyl)ethanone);1-[4-(1,1-difluoroethyl)-2-pyridinyl]-2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]ethanone;bis(2-[2,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-methylphenyl)ethanone)
CID 157296901
N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 157362893
CID 157631747
CID 157631747
bis(N-[3-[(5-chloro-3-pyridinyl)-methylamino]phenyl]-3-methylbenzamide);3-ethynyl-N-[3-fluoro-5-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;N-[3-[(5-fluoro-3-pyridinyl)-methylamino]phenyl]-3-methylbenzamide;3-methyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide
CID 157714396
(4-Chloro-3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(4-fluoro-3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;bis((3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone);(2-methyl-4-pyridinyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(4-methyl-2-pyridinyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine;[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;2-[2-(trifluoromethyl)phenyl]-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 157756266
5-[[5-[[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide;5-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
CID 157761285

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-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-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide (CID 157448959) is N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-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-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-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-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide is C#Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.CN(c1cncnc1)c1cccc(NC(=O)c2cccc(C(C)(F)F)n2)c1.Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(N(C)c3cncnc3)c2)n1.
What is the InChIKey of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-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 BSOITUDUKYGJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O.C19H17ClN4O.C19H17F2N5O.C19H18N4O.C18H17N5O/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;1-13-4-3-5-14(6-13)19(25)23-16-7-15(20)8-17(9-16)24(2)18-10-21-12-22-11-18;1-19(20,21)17-8-4-7-16(25-17)18(27)24-13-5-3-6-14(9-13)26(2)15-10-22-12-23-11-15;1-14-5-3-6-15(9-14)19(24)22-16-7-4-8-17(10-16)23(2)18-11-20-13-21-12-18;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/h1,4-13H,2H3,(H,24,26);3-12H,1-2H3,(H,23,25);3-12H,1-2H3,(H,24,27);3-13H,1-2H3,(H,22,24);3-12H,1-2H3,(H,22,24).
What are the key properties of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide;6-methyl-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide?
N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-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 1722.77 g/mol, XLogP of 19.60, 21 rotatable bonds, 5 hydrogen bond donors, and 22 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-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide;6-(1,1-difluoroethyl)-N-[3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;3-methyl-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 157448959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).