1-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyridine-4-carboxamide

C115H124N28O10 — CID 157115845

IUPAC1-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyridine-4-carboxamide
SMILESC=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)cnc2C)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(CC)CC3)c2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(C(N)=O)ccn2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cncc(OC)c2)ncc1C
InChIInChI=1S/C28H35N7O2.C23H25N5O2.C22H23N5O2.C21H20N6O2.C21H21N5O2/c1-6-23(36)15-21-14-19(3)8-9-24(21)31-27-20(4)18-29-28(33-27)30-22-16-25(32-26(17-22)37-5)35-12-10-34(7-2)11-13-35;1-6-18(29)10-17-9-14(2)7-8-20(17)26-22-15(3)12-25-23(28-22)27-21-11-19(30-5)13-24-16(21)4;1-5-17(28)10-16-8-6-7-9-18(16)25-21-15(3)13-24-22(27-21)26-19-11-20(29-4)23-12-14(19)2;1-3-16(28)10-14-6-4-5-7-17(14)25-20-13(2)12-24-21(27-20)26-18-11-15(19(22)29)8-9-23-18;1-4-17(27)9-15-7-5-6-8-19(15)25-20-14(2)11-23-21(26-20)24-16-10-18(28-3)13-22-12-16/h6,8-9,14,16-18H,1,7,10-13,15H2,2-5H3,(H2,29,30,31,32,33);6-9,11-13H,1,10H2,2-5H3,(H2,25,26,27,28);5-9,11-13H,1,10H2,2-4H3,(H2,23,24,25,26,27);3-9,11-12H,1,10H2,2H3,(H2,22,29)(H2,23,24,25,26,27);4-8,10-13H,1,9H2,2-3H3,(H2,23,24,25,26)
InChIKeyAHJWOXNEQJIJTG-UHFFFAOYSA-N
MW2058.44 g/mol
LogP20.33
Rot. Bonds42

About 1-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyridine-4-carboxamide

1-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyridine-4-carboxamide (PubChem CID 157115845) has the molecular formula C115H124N28O10 and a molecular weight of 2058.44 g/mol. Its IUPAC name is 1-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyridine-4-carboxamide
PubChem CID157115845
Molecular FormulaC115H124N28O10
Molecular Weight2058.44 g/mol
Exact Mass2057.01
IUPAC Name1-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyridine-4-carboxamide
SMILESC=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)cnc2C)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(CC)CC3)c2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(C(N)=O)ccn2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cncc(OC)c2)ncc1C
InChIInChI=1S/C28H35N7O2.C23H25N5O2.C22H23N5O2.C21H20N6O2.C21H21N5O2/c1-6-23(36)15-21-14-19(3)8-9-24(21)31-27-20(4)18-29-28(33-27)30-22-16-25(32-26(17-22)37-5)35-12-10-34(7-2)11-13-35;1-6-18(29)10-17-9-14(2)7-8-20(17)26-22-15(3)12-25-23(28-22)27-21-11-19(30-5)13-24-16(21)4;1-5-17(28)10-16-8-6-7-9-18(16)25-21-15(3)13-24-22(27-21)26-19-11-20(29-4)23-12-14(19)2;1-3-16(28)10-14-6-4-5-7-17(14)25-20-13(2)12-24-21(27-20)26-18-11-15(19(22)29)8-9-23-18;1-4-17(27)9-15-7-5-6-8-19(15)25-20-14(2)11-23-21(26-20)24-16-10-18(28-3)13-22-12-16/h6,8-9,14,16-18H,1,7,10-13,15H2,2-5H3,(H2,29,30,31,32,33);6-9,11-13H,1,10H2,2-5H3,(H2,25,26,27,28);5-9,11-13H,1,10H2,2-4H3,(H2,23,24,25,26,27);3-9,11-12H,1,10H2,2H3,(H2,22,29)(H2,23,24,25,26,27);4-8,10-13H,1,9H2,2-3H3,(H2,23,24,25,26)
InChIKeyAHJWOXNEQJIJTG-UHFFFAOYSA-N
XLogP20.33
TPSA485.49 Ų
H-Bond Donors11
H-Bond Acceptors37
Rotatable Bonds42
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002058.44
LogP ≤ 520.33
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyridine-4-carboxamide?
The IUPAC name of 1-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyridine-4-carboxamide (CID 157115845) is 1-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyridine-4-carboxamide.
What is the SMILES notation for 1-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyridine-4-carboxamide?
The canonical SMILES for 1-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyridine-4-carboxamide is C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)cnc2C)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(N3CCN(CC)CC3)c2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(C(N)=O)ccn2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cncc(OC)c2)ncc1C.
What is the InChIKey of 1-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyridine-4-carboxamide?
The InChIKey is AHJWOXNEQJIJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2.C23H25N5O2.C22H23N5O2.C21H20N6O2.C21H21N5O2/c1-6-23(36)15-21-14-19(3)8-9-24(21)31-27-20(4)18-29-28(33-27)30-22-16-25(32-26(17-22)37-5)35-12-10-34(7-2)11-13-35;1-6-18(29)10-17-9-14(2)7-8-20(17)26-22-15(3)12-25-23(28-22)27-21-11-19(30-5)13-24-16(21)4;1-5-17(28)10-16-8-6-7-9-18(16)25-21-15(3)13-24-22(27-21)26-19-11-20(29-4)23-12-14(19)2;1-3-16(28)10-14-6-4-5-7-17(14)25-20-13(2)12-24-21(27-20)26-18-11-15(19(22)29)8-9-23-18;1-4-17(27)9-15-7-5-6-8-19(15)25-20-14(2)11-23-21(26-20)24-16-10-18(28-3)13-22-12-16/h6,8-9,14,16-18H,1,7,10-13,15H2,2-5H3,(H2,29,30,31,32,33);6-9,11-13H,1,10H2,2-5H3,(H2,25,26,27,28);5-9,11-13H,1,10H2,2-4H3,(H2,23,24,25,26,27);3-9,11-12H,1,10H2,2H3,(H2,22,29)(H2,23,24,25,26,27);4-8,10-13H,1,9H2,2-3H3,(H2,23,24,25,26).
What are the key properties of 1-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyridine-4-carboxamide?
1-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyridine-4-carboxamide has a molecular weight of 2058.44 g/mol, XLogP of 20.33, 42 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-[[5-methyl-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 157115845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).