3-[2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide

C84H79F9N20O6S — CID 157169596

About 3-[2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide

3-[2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide (PubChem CID 157169596) has the molecular formula C84H79F9N20O6S and a molecular weight of 1667.74 g/mol. Its IUPAC name is 3-[2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide
• PubChem CID: 157169596
• Molecular Formula: C84H79F9N20O6S
• Molecular Weight: 1667.74 g/mol
• Exact Mass: 1666.61
• IUPAC Name: 3-[2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(C(N)=O)n4C)c3)cc(C(F)(F)F)c2)cn1.Cc1nc(Nc2ncc(C#Cc3cc(C(=O)Nc4cc(C(F)(F)F)ccn4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1
• InChI: InChI=1S/C30H29F3N8O2S.C28H29F3N6O2.C26H21F3N6O2/c1-19-3-4-22(28(43)38-25-16-23(7-8-34-25)30(31,32)33)15-21(19)5-6-24-18-35-29(44-24)39-26-17-27(37-20(2)36-26)41-11-9-40(10-12-41)13-14-42;1-18-4-5-20(14-19(18)7-9-23-16-33-26(25(32)38)36(23)3)27(39)34-22-8-6-21(24(15-22)28(29,30)31)17-37-12-10-35(2)11-13-37;1-15-4-5-18(8-17(15)6-7-21-12-31-24(23(30)36)34(21)3)25(37)33-20-9-19(26(27,28)29)10-22(11-20)35-13-16(2)32-14-35/h3-4,7-8,15-18,42H,9-14H2,1-2H3,(H,34,38,43)(H,35,36,37,39);4-6,8,14-16H,10-13,17H2,1-3H3,(H2,32,38)(H,34,39);4-5,8-14H,1-3H3,(H2,30,36)(H,33,37)
• InChIKey: ANHPLIJZUTZIAY-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 323.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1667.74
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide?

The IUPAC name of 3-[2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide (CID 157169596) is 3-[2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide.

What is the SMILES notation for 3-[2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide?

The canonical SMILES for 3-[2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(C(N)=O)n4C)c3)cc(C(F)(F)F)c2)cn1.Cc1nc(Nc2ncc(C#Cc3cc(C(=O)Nc4cc(C(F)(F)F)ccn4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1.

What is the InChIKey of 3-[2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide?

The InChIKey is ANHPLIJZUTZIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O2S.C28H29F3N6O2.C26H21F3N6O2/c1-19-3-4-22(28(43)38-25-16-23(7-8-34-25)30(31,32)33)15-21(19)5-6-24-18-35-29(44-24)39-26-17-27(37-20(2)36-26)41-11-9-40(10-12-41)13-14-42;1-18-4-5-20(14-19(18)7-9-23-16-33-26(25(32)38)36(23)3)27(39)34-22-8-6-21(24(15-22)28(29,30)31)17-37-12-10-35(2)11-13-37;1-15-4-5-18(8-17(15)6-7-21-12-31-24(23(30)36)34(21)3)25(37)33-20-9-19(26(27,28)29)10-22(11-20)35-13-16(2)32-14-35/h3-4,7-8,15-18,42H,9-14H2,1-2H3,(H,34,38,43)(H,35,36,37,39);4-6,8,14-16H,10-13,17H2,1-3H3,(H2,32,38)(H,34,39);4-5,8-14H,1-3H3,(H2,30,36)(H,33,37).

What are the key properties of 3-[2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide?

3-[2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide has a molecular weight of 1667.74 g/mol, XLogP of 11.71, 16 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1-methyl-5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide;1-methyl-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]imidazole-2-carboxamide is sourced from PubChem (CID 157169596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).