3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methyl-5-(2-methylpropoxy)phenyl]-N-methylbenzamide;methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate

C76H79Cl3N20O7 — CID 161206730

IUPAC3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methyl-5-(2-methylpropoxy)phenyl]-N-methylbenzamide;methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate
SMILESCNC(=O)c1ccc(-c2cc(OCC(C)C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.COC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.COc1cc(-c2cccc(C(=O)N(C)C)c2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1
InChIInChI=1S/C27H30ClN7O2.C25H26ClN7O2.C24H23ClN6O3/c1-15(2)14-37-23-12-20(18-6-8-19(9-7-18)26(36)29-5)16(3)10-22(23)31-27-30-13-21(28)25(33-27)32-24-11-17(4)34-35-24;1-14-9-20(28-25-27-13-19(26)23(30-25)29-22-10-15(2)31-32-22)21(35-5)12-18(14)16-7-6-8-17(11-16)24(34)33(3)4;1-13-9-19(20(33-3)11-17(13)15-5-7-16(8-6-15)23(32)34-4)27-24-26-12-18(25)22(29-24)28-21-10-14(2)30-31-21/h6-13,15H,14H2,1-5H3,(H,29,36)(H3,30,31,32,33,34,35);6-13H,1-5H3,(H3,27,28,29,30,31,32);5-12H,1-4H3,(H3,26,27,28,29,30,31)
InChIKeyUVRSTULTHMIDCB-UHFFFAOYSA-N
MW1490.96 g/mol
LogP16.77
Rot. Bonds23

About 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methyl-5-(2-methylpropoxy)phenyl]-N-methylbenzamide;methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate

3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methyl-5-(2-methylpropoxy)phenyl]-N-methylbenzamide;methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate (PubChem CID 161206730) has the molecular formula C76H79Cl3N20O7 and a molecular weight of 1490.96 g/mol. Its IUPAC name is 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methyl-5-(2-methylpropoxy)phenyl]-N-methylbenzamide;methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate.

Molecular Properties

Compound Name3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methyl-5-(2-methylpropoxy)phenyl]-N-methylbenzamide;methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate
PubChem CID161206730
Molecular FormulaC76H79Cl3N20O7
Molecular Weight1490.96 g/mol
Exact Mass1488.55
IUPAC Name3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methyl-5-(2-methylpropoxy)phenyl]-N-methylbenzamide;methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate
SMILESCNC(=O)c1ccc(-c2cc(OCC(C)C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.COC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.COc1cc(-c2cccc(C(=O)N(C)C)c2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1
InChIInChI=1S/C27H30ClN7O2.C25H26ClN7O2.C24H23ClN6O3/c1-15(2)14-37-23-12-20(18-6-8-19(9-7-18)26(36)29-5)16(3)10-22(23)31-27-30-13-21(28)25(33-27)32-24-11-17(4)34-35-24;1-14-9-20(28-25-27-13-19(26)23(30-25)29-22-10-15(2)31-32-22)21(35-5)12-18(14)16-7-6-8-17(11-16)24(34)33(3)4;1-13-9-19(20(33-3)11-17(13)15-5-7-16(8-6-15)23(32)34-4)27-24-26-12-18(25)22(29-24)28-21-10-14(2)30-31-21/h6-13,15H,14H2,1-5H3,(H,29,36)(H3,30,31,32,33,34,35);6-13H,1-5H3,(H3,27,28,29,30,31,32);5-12H,1-4H3,(H3,26,27,28,29,30,31)
InChIKeyUVRSTULTHMIDCB-UHFFFAOYSA-N
XLogP16.77
TPSA338.96 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001490.96
LogP ≤ 516.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Analyze 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methyl-5-(2-methylpropoxy)phenyl]-N-methylbenzamide;methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate with MolForge

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Related Compounds

N,N-dimethyl-4-phenylbenzamide;4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide
CID 68559514
5-chloro-2-N-[2-methoxy-5-methyl-4-(2-methylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-5-methyl-4-(4-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide
CID 157538276
(2S)-2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylpropanamide;(2R)-2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide;2-N-(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 160123184
4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
CID 160549004
5-chloro-2-N-[2-methoxy-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide
CID 160648056
(2S)-2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylpropanamide;(2R)-2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylpropanamide;2-N-(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 161987943
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
CID 25263887
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoic acid
CID 25263888
methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate
CID 25264008
4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
CID 25264012
5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxamide
CID 25264281
4-[4-[[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
CID 25264546

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methyl-5-(2-methylpropoxy)phenyl]-N-methylbenzamide;methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate?
The IUPAC name of 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methyl-5-(2-methylpropoxy)phenyl]-N-methylbenzamide;methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate (CID 161206730) is 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methyl-5-(2-methylpropoxy)phenyl]-N-methylbenzamide;methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate.
What is the SMILES notation for 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methyl-5-(2-methylpropoxy)phenyl]-N-methylbenzamide;methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate?
The canonical SMILES for 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methyl-5-(2-methylpropoxy)phenyl]-N-methylbenzamide;methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate is CNC(=O)c1ccc(-c2cc(OCC(C)C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.COC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.COc1cc(-c2cccc(C(=O)N(C)C)c2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1.
What is the InChIKey of 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methyl-5-(2-methylpropoxy)phenyl]-N-methylbenzamide;methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate?
The InChIKey is UVRSTULTHMIDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O2.C25H26ClN7O2.C24H23ClN6O3/c1-15(2)14-37-23-12-20(18-6-8-19(9-7-18)26(36)29-5)16(3)10-22(23)31-27-30-13-21(28)25(33-27)32-24-11-17(4)34-35-24;1-14-9-20(28-25-27-13-19(26)23(30-25)29-22-10-15(2)31-32-22)21(35-5)12-18(14)16-7-6-8-17(11-16)24(34)33(3)4;1-13-9-19(20(33-3)11-17(13)15-5-7-16(8-6-15)23(32)34-4)27-24-26-12-18(25)22(29-24)28-21-10-14(2)30-31-21/h6-13,15H,14H2,1-5H3,(H,29,36)(H3,30,31,32,33,34,35);6-13H,1-5H3,(H3,27,28,29,30,31,32);5-12H,1-4H3,(H3,26,27,28,29,30,31).
What are the key properties of 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methyl-5-(2-methylpropoxy)phenyl]-N-methylbenzamide;methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate?
3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methyl-5-(2-methylpropoxy)phenyl]-N-methylbenzamide;methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate has a molecular weight of 1490.96 g/mol, XLogP of 16.77, 23 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methyl-5-(2-methylpropoxy)phenyl]-N-methylbenzamide;methyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzoate is sourced from PubChem (CID 161206730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).