5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;methyl 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoate;3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid;5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

C113H114F3N23O11S4 — CID 159541509

About 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;methyl 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoate;3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid;5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;methyl 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoate;3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid;5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 159541509) has the molecular formula C113H114F3N23O11S4 and a molecular weight of 2155.57 g/mol. Its IUPAC name is 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;methyl 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoate;3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid;5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;methyl 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoate;3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid;5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
• PubChem CID: 159541509
• Molecular Formula: C113H114F3N23O11S4
• Molecular Weight: 2155.57 g/mol
• Exact Mass: 2153.79
• IUPAC Name: 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;methyl 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoate;3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid;5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
• SMILES: CN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCc5cccc(C(=O)O)c5)s4)n3)c2)CC1.COC(=O)c1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5)c4)n3)s2)c1.O=C(NCc1cccc(OC(F)(F)F)c1)c1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)s1.O=C(NCc1ccncc1)c1ccc(-c2ccnc(Nc3cccc(CCN4CCC(O)CC4)c3)n2)s1
• InChI: InChI=1S/C29H30N6O3S.C28H26F3N5O3S.C28H28N6O3S.C28H30N6O2S/c1-34-13-15-35(16-14-34)23-8-4-7-22(18-23)32-29-30-12-11-24(33-29)25-9-10-26(39-25)27(36)31-19-20-5-3-6-21(17-20)28(37)38-2;29-28(30,31)39-22-6-2-3-19(16-22)17-33-26(37)25-8-7-24(40-25)23-9-10-32-27(35-23)34-21-5-1-4-20(15-21)18-36-11-13-38-14-12-36;1-33-12-14-34(15-13-33)22-7-3-6-21(17-22)31-28-29-11-10-23(32-28)24-8-9-25(38-24)26(35)30-18-19-4-2-5-20(16-19)27(36)37;35-23-10-16-34(17-11-23)15-9-20-2-1-3-22(18-20)32-28-30-14-8-24(33-28)25-4-5-26(37-25)27(36)31-19-21-6-12-29-13-7-21/h3-12,17-18H,13-16,19H2,1-2H3,(H,31,36)(H,30,32,33);1-10,15-16H,11-14,17-18H2,(H,33,37)(H,32,34,35);2-11,16-17H,12-15,18H2,1H3,(H,30,35)(H,36,37)(H,29,31,32);1-8,12-14,18,23,35H,9-11,15-17,19H2,(H,31,36)(H,30,32,33)
• InChIKey: MEGQGGUTAYURCW-UHFFFAOYSA-N
• XLogP: 18.63
• TPSA: 402.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 34
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2155.57
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;methyl 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoate;3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid;5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?

The IUPAC name of 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;methyl 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoate;3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid;5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 159541509) is 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;methyl 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoate;3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid;5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;methyl 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoate;3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid;5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;methyl 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoate;3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid;5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is CN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCc5cccc(C(=O)O)c5)s4)n3)c2)CC1.COC(=O)c1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5)c4)n3)s2)c1.O=C(NCc1cccc(OC(F)(F)F)c1)c1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)s1.O=C(NCc1ccncc1)c1ccc(-c2ccnc(Nc3cccc(CCN4CCC(O)CC4)c3)n2)s1.

What is the InChIKey of 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;methyl 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoate;3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid;5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?

The InChIKey is MEGQGGUTAYURCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S.C28H26F3N5O3S.C28H28N6O3S.C28H30N6O2S/c1-34-13-15-35(16-14-34)23-8-4-7-22(18-23)32-29-30-12-11-24(33-29)25-9-10-26(39-25)27(36)31-19-20-5-3-6-21(17-20)28(37)38-2;29-28(30,31)39-22-6-2-3-19(16-22)17-33-26(37)25-8-7-24(40-25)23-9-10-32-27(35-23)34-21-5-1-4-20(15-21)18-36-11-13-38-14-12-36;1-33-12-14-34(15-13-33)22-7-3-6-21(17-22)31-28-29-11-10-23(32-28)24-8-9-25(38-24)26(35)30-18-19-4-2-5-20(16-19)27(36)37;35-23-10-16-34(17-11-23)15-9-20-2-1-3-22(18-20)32-28-30-14-8-24(33-28)25-4-5-26(37-25)27(36)31-19-21-6-12-29-13-7-21/h3-12,17-18H,13-16,19H2,1-2H3,(H,31,36)(H,30,32,33);1-10,15-16H,11-14,17-18H2,(H,33,37)(H,32,34,35);2-11,16-17H,12-15,18H2,1H3,(H,30,35)(H,36,37)(H,29,31,32);1-8,12-14,18,23,35H,9-11,15-17,19H2,(H,31,36)(H,30,32,33).

What are the key properties of 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;methyl 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoate;3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid;5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?

5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;methyl 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoate;3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid;5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 2155.57 g/mol, XLogP of 18.63, 34 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;methyl 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoate;3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid;5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 159541509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).