N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide;ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate

C50H49Cl2FN14O5 — CID 159107313

IUPACN-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide;ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate
SMILESCC(=O)NCc1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.CCOC(=O)c1cn[nH]c1Nc1nc(Nc2cc(C)c(-c3ccc(C(=O)NC)cc3)cc2OC)ncc1Cl
InChIInChI=1S/C26H26ClN7O4.C24H23ClFN7O/c1-5-38-25(36)18-12-30-34-22(18)32-23-19(27)13-29-26(33-23)31-20-10-14(2)17(11-21(20)37-4)15-6-8-16(9-7-15)24(35)28-3;1-13-8-21(20(26)10-18(13)17-6-4-16(5-7-17)11-27-15(3)34)29-24-28-12-19(25)23(31-24)30-22-9-14(2)32-33-22/h6-13H,5H2,1-4H3,(H,28,35)(H3,29,30,31,32,33,34);4-10,12H,11H2,1-3H3,(H,27,34)(H3,28,29,30,31,32,33)
InChIKeyKEAXEQPEHHFKKD-UHFFFAOYSA-N
MW1015.94 g/mol
LogP10.26
Rot. Bonds16

About N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide;ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate

N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide;ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate (PubChem CID 159107313) has the molecular formula C50H49Cl2FN14O5 and a molecular weight of 1015.94 g/mol. Its IUPAC name is N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide;ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound NameN-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide;ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate
PubChem CID159107313
Molecular FormulaC50H49Cl2FN14O5
Molecular Weight1015.94 g/mol
Exact Mass1014.34
IUPAC NameN-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide;ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate
SMILESCC(=O)NCc1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.CCOC(=O)c1cn[nH]c1Nc1nc(Nc2cc(C)c(-c3ccc(C(=O)NC)cc3)cc2OC)ncc1Cl
InChIInChI=1S/C26H26ClN7O4.C24H23ClFN7O/c1-5-38-25(36)18-12-30-34-22(18)32-23-19(27)13-29-26(33-23)31-20-10-14(2)17(11-21(20)37-4)15-6-8-16(9-7-15)24(35)28-3;1-13-8-21(20(26)10-18(13)17-6-4-16(5-7-17)11-27-15(3)34)29-24-28-12-19(25)23(31-24)30-22-9-14(2)32-33-22/h6-13H,5H2,1-4H3,(H,28,35)(H3,29,30,31,32,33,34);4-10,12H,11H2,1-3H3,(H,27,34)(H3,28,29,30,31,32,33)
InChIKeyKEAXEQPEHHFKKD-UHFFFAOYSA-N
XLogP10.26
TPSA250.77 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001015.94
LogP ≤ 510.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide;ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate with MolForge

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Related Compounds

4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
CID 25263741
5'-Methoxy-N,2'-dimethyl-4'-(4-(5-methyl-1H-pyrazol-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)biphenyl-4-carboxamide
CID 25265405
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
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
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
4-[5-methoxy-2-methyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide
CID 25264680
4-[4-[[5-chloro-4-[(1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
CID 25264682

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide;ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate?
The IUPAC name of N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide;ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate (CID 159107313) is N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide;ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide;ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide;ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate is CC(=O)NCc1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.CCOC(=O)c1cn[nH]c1Nc1nc(Nc2cc(C)c(-c3ccc(C(=O)NC)cc3)cc2OC)ncc1Cl.
What is the InChIKey of N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide;ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate?
The InChIKey is KEAXEQPEHHFKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O4.C24H23ClFN7O/c1-5-38-25(36)18-12-30-34-22(18)32-23-19(27)13-29-26(33-23)31-20-10-14(2)17(11-21(20)37-4)15-6-8-16(9-7-15)24(35)28-3;1-13-8-21(20(26)10-18(13)17-6-4-16(5-7-17)11-27-15(3)34)29-24-28-12-19(25)23(31-24)30-22-9-14(2)32-33-22/h6-13H,5H2,1-4H3,(H,28,35)(H3,29,30,31,32,33,34);4-10,12H,11H2,1-3H3,(H,27,34)(H3,28,29,30,31,32,33).
What are the key properties of N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide;ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate?
N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide;ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate has a molecular weight of 1015.94 g/mol, XLogP of 10.26, 16 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide;ethyl 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 159107313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).