tris(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide

C95H84Cl3F4N21O5 — CID 158060803

IUPACtris(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide
SMILESCN(c1cncnc1)c1cc(NC(=O)c2cccc(C(C)(F)F)n2)ccc1F.Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(F)c(N(C)c3cncnc3)c2)c1
InChIInChI=1S/3C19H17ClN4O.C19H16F3N5O.C19H17FN4O/c3*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;1-19(21,22)17-5-3-4-15(26-17)18(28)25-12-6-7-14(20)16(8-12)27(2)13-9-23-11-24-10-13;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/h3*3-12H,1-2H3,(H,23,25);3-11H,1-2H3,(H,25,28);3-12H,1-2H3,(H,23,25)
InChIKeyFKPPVWIJKBVRIP-UHFFFAOYSA-N
MW1782.21 g/mol
LogP21.46
Rot. Bonds21

About tris(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide

tris(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide (PubChem CID 158060803) has the molecular formula C95H84Cl3F4N21O5 and a molecular weight of 1782.21 g/mol. Its IUPAC name is tris(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide.

Molecular Properties

Compound Nametris(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide
PubChem CID158060803
Molecular FormulaC95H84Cl3F4N21O5
Molecular Weight1782.21 g/mol
Exact Mass1779.60
IUPAC Nametris(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide
SMILESCN(c1cncnc1)c1cc(NC(=O)c2cccc(C(C)(F)F)n2)ccc1F.Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(F)c(N(C)c3cncnc3)c2)c1
InChIInChI=1S/3C19H17ClN4O.C19H16F3N5O.C19H17FN4O/c3*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;1-19(21,22)17-5-3-4-15(26-17)18(28)25-12-6-7-14(20)16(8-12)27(2)13-9-23-11-24-10-13;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/h3*3-12H,1-2H3,(H,23,25);3-11H,1-2H3,(H,25,28);3-12H,1-2H3,(H,23,25)
InChIKeyFKPPVWIJKBVRIP-UHFFFAOYSA-N
XLogP21.46
TPSA303.49 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001782.21
LogP ≤ 521.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze tris(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-chloro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 53372213
Debio 0617B
CID 67328148
N-[4-chloro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 68253399
N-[4-chloro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 71184801
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
N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide
CID 24962907
N-[4-chloro-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 53372348
2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 59652693
N-[4-chloro-3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 68253382
N-[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylamino)pyrimidine-5-carboxamide
CID 71130958
N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzamide
CID 71183715
N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 71183992

Frequently Asked Questions

What is the IUPAC name of tris(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide?
The IUPAC name of tris(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide (CID 158060803) is tris(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide.
What is the SMILES notation for tris(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide?
The canonical SMILES for tris(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide is CN(c1cncnc1)c1cc(NC(=O)c2cccc(C(C)(F)F)n2)ccc1F.Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(Cl)c(N(C)c3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2ccc(F)c(N(C)c3cncnc3)c2)c1.
What is the InChIKey of tris(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide?
The InChIKey is FKPPVWIJKBVRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H17ClN4O.C19H16F3N5O.C19H17FN4O/c3*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;1-19(21,22)17-5-3-4-15(26-17)18(28)25-12-6-7-14(20)16(8-12)27(2)13-9-23-11-24-10-13;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/h3*3-12H,1-2H3,(H,23,25);3-11H,1-2H3,(H,25,28);3-12H,1-2H3,(H,23,25).
What are the key properties of tris(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide?
tris(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide has a molecular weight of 1782.21 g/mol, XLogP of 21.46, 21 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);6-(1,1-difluoroethyl)-N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]pyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide is sourced from PubChem (CID 158060803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).