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;ethane;tris((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane

C155H229Cl3N28O14S3 — CID 163816121

IUPAC2-[[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;ethane;tris((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane
SMILESC.C.C.C.C.C.C.C.CC.CC.CC.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.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C)C(C)(C)C)cc1
InChIInChI=1S/C25H29ClN6O2.C24H28ClN7O2.3C24H33N3O3S.C20H23ClN6O.3C2H6.8CH4/c1-27-24(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;3*1-14(24(4,5)6)23(30)27-12-19(28)11-20(27)22(29)26-15(2)17-7-9-18(10-8-17)21-16(3)25-13-31-21;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;3*1-2;;;;;;;;/h4-9,14-16H,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);3*7-10,13-15,19-20,28H,11-12H2,1-6H3,(H,26,29);5-12H,1-4H3,(H,22,28)(H2,23,24,25);3*1-2H3;8*1H4/t;;3*14-,15+,19-,20+;;;;;;;;;;;;/m..111............/s1
InChIKeyNRMKLTZGODIJRB-XAZJKRMJSA-N
MW2911.28 g/mol
LogP33.19
Rot. Bonds35

About 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;ethane;tris((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane

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;ethane;tris((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane (PubChem CID 163816121) has the molecular formula C155H229Cl3N28O14S3 and a molecular weight of 2911.28 g/mol. Its IUPAC name is 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;ethane;tris((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane.

Molecular Properties

Compound Name2-[[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;ethane;tris((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane
PubChem CID163816121
Molecular FormulaC155H229Cl3N28O14S3
Molecular Weight2911.28 g/mol
Exact Mass2907.63
IUPAC Name2-[[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;ethane;tris((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane
SMILESC.C.C.C.C.C.C.C.CC.CC.CC.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.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C)C(C)(C)C)cc1
InChIInChI=1S/C25H29ClN6O2.C24H28ClN7O2.3C24H33N3O3S.C20H23ClN6O.3C2H6.8CH4/c1-27-24(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;3*1-14(24(4,5)6)23(30)27-12-19(28)11-20(27)22(29)26-15(2)17-7-9-18(10-8-17)21-16(3)25-13-31-21;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;3*1-2;;;;;;;;/h4-9,14-16H,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);3*7-10,13-15,19-20,28H,11-12H2,1-6H3,(H,26,29);5-12H,1-4H3,(H,22,28)(H2,23,24,25);3*1-2H3;8*1H4/t;;3*14-,15+,19-,20+;;;;;;;;;;;;/m..111............/s1
InChIKeyNRMKLTZGODIJRB-XAZJKRMJSA-N
XLogP33.19
TPSA517.52 Ų
H-Bond Donors15
H-Bond Acceptors36
Rotatable Bonds35
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002911.28
LogP ≤ 533.19
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1036

Analyze 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;ethane;tris((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;ethane;tris((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane?
The IUPAC name of 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;ethane;tris((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane (CID 163816121) is 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;ethane;tris((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane.
What is the SMILES notation for 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;ethane;tris((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane?
The canonical SMILES for 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;ethane;tris((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane is C.C.C.C.C.C.C.C.CC.CC.CC.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.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C)C(C)(C)C)cc1.
What is the InChIKey of 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;ethane;tris((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane?
The InChIKey is NRMKLTZGODIJRB-XAZJKRMJSA-N. The full InChI is InChI=1S/C25H29ClN6O2.C24H28ClN7O2.3C24H33N3O3S.C20H23ClN6O.3C2H6.8CH4/c1-27-24(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;3*1-14(24(4,5)6)23(30)27-12-19(28)11-20(27)22(29)26-15(2)17-7-9-18(10-8-17)21-16(3)25-13-31-21;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;3*1-2;;;;;;;;/h4-9,14-16H,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);3*7-10,13-15,19-20,28H,11-12H2,1-6H3,(H,26,29);5-12H,1-4H3,(H,22,28)(H2,23,24,25);3*1-2H3;8*1H4/t;;3*14-,15+,19-,20+;;;;;;;;;;;;/m..111............/s1.
What are the key properties of 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;ethane;tris((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane?
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;ethane;tris((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane has a molecular weight of 2911.28 g/mol, XLogP of 33.19, 35 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 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;ethane;tris((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane is sourced from PubChem (CID 163816121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).