tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide

C150H194Cl3N31O17S3 — CID 163663546

IUPACtris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide
SMILESCCc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C.CCc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C.CCc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C.CNC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C3CCN(C)CC3)cc2OC)ncc1Cl.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl
InChIInChI=1S/3C27H38N4O4S.C25H29ClN6O2.C24H28ClN7O2.C20H23ClN6O/c3*1-8-18-11-19(23-16(3)28-14-36-23)9-10-21(18)15(2)29-25(34)22-12-20(33)13-31(22)26(35)24(27(5,6)7)30-17(4)32;1-27-24(33)18-6-4-5-7-20(18)29-23-19(26)15-28-25(31-23)30-21-9-8-17(14-22(21)34-3)16-10-12-32(2)13-11-16;1-26-23(33)17-6-4-5-7-19(17)28-22-18(25)15-27-24(30-22)29-20-9-8-16(14-21(20)34-3)32-12-10-31(2)11-13-32;1-12(2)27-19(9-13(3)26-27)25-18-10-17(15(21)11-23-18)24-16-8-6-5-7-14(16)20(28)22-4/h3*9-11,14-15,20,22,24,33H,8,12-13H2,1-7H3,(H,29,34)(H,30,32);4-9,14-16H,10-13H2,1-3H3,(H,27,33)(H2,28,29,30,31);4-9,14-15H,10-13H2,1-3H3,(H,26,33)(H2,27,28,29,30);5-12H,1-4H3,(H,22,28)(H2,23,24,25)/t3*15-,20+,22-,24+;;;/m000.../s1
InChIKeyIWKOWWLFAHQBFV-LTCJRAEHSA-N
MW2905.96 g/mol
LogP23.31
Rot. Bonds41

About tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide

tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide (PubChem CID 163663546) has the molecular formula C150H194Cl3N31O17S3 and a molecular weight of 2905.96 g/mol. Its IUPAC name is tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Nametris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide
PubChem CID163663546
Molecular FormulaC150H194Cl3N31O17S3
Molecular Weight2905.96 g/mol
Exact Mass2902.35
IUPAC Nametris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide
SMILESCCc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C.CCc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C.CCc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C.CNC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C3CCN(C)CC3)cc2OC)ncc1Cl.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl
InChIInChI=1S/3C27H38N4O4S.C25H29ClN6O2.C24H28ClN7O2.C20H23ClN6O/c3*1-8-18-11-19(23-16(3)28-14-36-23)9-10-21(18)15(2)29-25(34)22-12-20(33)13-31(22)26(35)24(27(5,6)7)30-17(4)32;1-27-24(33)18-6-4-5-7-20(18)29-23-19(26)15-28-25(31-23)30-21-9-8-17(14-22(21)34-3)16-10-12-32(2)13-11-16;1-26-23(33)17-6-4-5-7-19(17)28-22-18(25)15-27-24(30-22)29-20-9-8-16(14-21(20)34-3)32-12-10-31(2)11-13-32;1-12(2)27-19(9-13(3)26-27)25-18-10-17(15(21)11-23-18)24-16-8-6-5-7-14(16)20(28)22-4/h3*9-11,14-15,20,22,24,33H,8,12-13H2,1-7H3,(H,29,34)(H,30,32);4-9,14-16H,10-13H2,1-3H3,(H,27,33)(H2,28,29,30,31);4-9,14-15H,10-13H2,1-3H3,(H,26,33)(H2,27,28,29,30);5-12H,1-4H3,(H,22,28)(H2,23,24,25)/t3*15-,20+,22-,24+;;;/m000.../s1
InChIKeyIWKOWWLFAHQBFV-LTCJRAEHSA-N
XLogP23.31
TPSA604.82 Ų
H-Bond Donors18
H-Bond Acceptors39
Rotatable Bonds41
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002905.96
LogP ≤ 523.31
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1039

Analyze tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide?
The IUPAC name of tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide (CID 163663546) is tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide.
What is the SMILES notation for tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide?
The canonical SMILES for tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide is CCc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C.CCc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C.CCc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C.CNC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C3CCN(C)CC3)cc2OC)ncc1Cl.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl.
What is the InChIKey of tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide?
The InChIKey is IWKOWWLFAHQBFV-LTCJRAEHSA-N. The full InChI is InChI=1S/3C27H38N4O4S.C25H29ClN6O2.C24H28ClN7O2.C20H23ClN6O/c3*1-8-18-11-19(23-16(3)28-14-36-23)9-10-21(18)15(2)29-25(34)22-12-20(33)13-31(22)26(35)24(27(5,6)7)30-17(4)32;1-27-24(33)18-6-4-5-7-20(18)29-23-19(26)15-28-25(31-23)30-21-9-8-17(14-22(21)34-3)16-10-12-32(2)13-11-16;1-26-23(33)17-6-4-5-7-19(17)28-22-18(25)15-27-24(30-22)29-20-9-8-16(14-21(20)34-3)32-12-10-31(2)11-13-32;1-12(2)27-19(9-13(3)26-27)25-18-10-17(15(21)11-23-18)24-16-8-6-5-7-14(16)20(28)22-4/h3*9-11,14-15,20,22,24,33H,8,12-13H2,1-7H3,(H,29,34)(H,30,32);4-9,14-16H,10-13H2,1-3H3,(H,27,33)(H2,28,29,30,31);4-9,14-15H,10-13H2,1-3H3,(H,26,33)(H2,27,28,29,30);5-12H,1-4H3,(H,22,28)(H2,23,24,25)/t3*15-,20+,22-,24+;;;/m000.../s1.
What are the key properties of tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide?
tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide has a molecular weight of 2905.96 g/mol, XLogP of 23.31, 41 rotatable bonds, 18 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for tris((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide is sourced from PubChem (CID 163663546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).