1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;2-[4-[[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-3-(2-oxobut-3-enyl)phenoxy]acetamide

C134H165N35O20S2 — CID 157161128

About 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;2-[4-[[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-3-(2-oxobut-3-enyl)phenoxy]acetamide

1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;2-[4-[[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-3-(2-oxobut-3-enyl)phenoxy]acetamide (PubChem CID 157161128) has the molecular formula C134H165N35O20S2 and a molecular weight of 2650.15 g/mol. Its IUPAC name is 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;2-[4-[[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-3-(2-oxobut-3-enyl)phenoxy]acetamide.

Molecular Properties

• Compound Name: 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;2-[4-[[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-3-(2-oxobut-3-enyl)phenoxy]acetamide
• PubChem CID: 157161128
• Molecular Formula: C134H165N35O20S2
• Molecular Weight: 2650.15 g/mol
• Exact Mass: 2648.24
• IUPAC Name: 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;2-[4-[[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-3-(2-oxobut-3-enyl)phenoxy]acetamide
• SMILES: C=CC(=O)Cc1cc(CN2CCN(C(=O)CO)CC2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1cc(CN2CCN(C(=O)CO)CC2)ccc1Nc1nc(Nc2nc(OC)ncc2C)ncc1C.C=CC(=O)Cc1cc(CN2CCN(S(C)(=O)=O)CC2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1cc(CN2CCN(S(C)(=O)=O)CC2)ccc1Nc1nc(Nc2nc(OC)ncc2C)ncc1C.C=CC(=O)Cc1cc(OCC(N)=O)ccc1Nc1nc(NC2CCOCC2)ncc1C
• InChI: InChI=1S/C29H35N7O4.C28H34N8O4.C28H35N7O4S.C27H34N8O4S.C22H27N5O4/c1-5-23(38)13-22-12-21(17-35-8-10-36(11-9-35)27(39)18-37)6-7-24(22)32-28-20(3)16-31-29(34-28)33-25-14-26(40-4)30-15-19(25)2;1-5-22(38)13-21-12-20(16-35-8-10-36(11-9-35)24(39)17-37)6-7-23(21)31-25-18(2)14-29-27(32-25)33-26-19(3)15-30-28(34-26)40-4;1-6-23(36)14-22-13-21(18-34-9-11-35(12-10-34)40(5,37)38)7-8-24(22)31-27-20(3)17-30-28(33-27)32-25-15-26(39-4)29-16-19(25)2;1-6-22(36)14-21-13-20(17-34-9-11-35(12-10-34)40(5,37)38)7-8-23(21)30-24-18(2)15-28-26(31-24)32-25-19(3)16-29-27(33-25)39-4;1-3-17(28)10-15-11-18(31-13-20(23)29)4-5-19(15)26-21-14(2)12-24-22(27-21)25-16-6-8-30-9-7-16/h5-7,12,14-16,37H,1,8-11,13,17-18H2,2-4H3,(H2,30,31,32,33,34);5-7,12,14-15,37H,1,8-11,13,16-17H2,2-4H3,(H2,29,30,31,32,33,34);6-8,13,15-17H,1,9-12,14,18H2,2-5H3,(H2,29,30,31,32,33);6-8,13,15-16H,1,9-12,14,17H2,2-5H3,(H2,28,29,30,31,32,33);3-5,11-12,16H,1,6-10,13H2,2H3,(H2,23,29)(H2,24,25,26,27)
• InChIKey: AMJRLFQEGCNZPA-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 679.16 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 50
• Rotatable Bonds: 54
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2650.15
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;2-[4-[[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-3-(2-oxobut-3-enyl)phenoxy]acetamide?

The IUPAC name of 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;2-[4-[[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-3-(2-oxobut-3-enyl)phenoxy]acetamide (CID 157161128) is 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;2-[4-[[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-3-(2-oxobut-3-enyl)phenoxy]acetamide.

What is the SMILES notation for 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;2-[4-[[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-3-(2-oxobut-3-enyl)phenoxy]acetamide?

The canonical SMILES for 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;2-[4-[[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-3-(2-oxobut-3-enyl)phenoxy]acetamide is C=CC(=O)Cc1cc(CN2CCN(C(=O)CO)CC2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1cc(CN2CCN(C(=O)CO)CC2)ccc1Nc1nc(Nc2nc(OC)ncc2C)ncc1C.C=CC(=O)Cc1cc(CN2CCN(S(C)(=O)=O)CC2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1cc(CN2CCN(S(C)(=O)=O)CC2)ccc1Nc1nc(Nc2nc(OC)ncc2C)ncc1C.C=CC(=O)Cc1cc(OCC(N)=O)ccc1Nc1nc(NC2CCOCC2)ncc1C.

What is the InChIKey of 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;2-[4-[[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-3-(2-oxobut-3-enyl)phenoxy]acetamide?

The InChIKey is AMJRLFQEGCNZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4.C28H34N8O4.C28H35N7O4S.C27H34N8O4S.C22H27N5O4/c1-5-23(38)13-22-12-21(17-35-8-10-36(11-9-35)27(39)18-37)6-7-24(22)32-28-20(3)16-31-29(34-28)33-25-14-26(40-4)30-15-19(25)2;1-5-22(38)13-21-12-20(16-35-8-10-36(11-9-35)24(39)17-37)6-7-23(21)31-25-18(2)14-29-27(32-25)33-26-19(3)15-30-28(34-26)40-4;1-6-23(36)14-22-13-21(18-34-9-11-35(12-10-34)40(5,37)38)7-8-24(22)31-27-20(3)17-30-28(33-27)32-25-15-26(39-4)29-16-19(25)2;1-6-22(36)14-21-13-20(17-34-9-11-35(12-10-34)40(5,37)38)7-8-23(21)30-24-18(2)15-28-26(31-24)32-25-19(3)16-29-27(33-25)39-4;1-3-17(28)10-15-11-18(31-13-20(23)29)4-5-19(15)26-21-14(2)12-24-22(27-21)25-16-6-8-30-9-7-16/h5-7,12,14-16,37H,1,8-11,13,17-18H2,2-4H3,(H2,30,31,32,33,34);5-7,12,14-15,37H,1,8-11,13,16-17H2,2-4H3,(H2,29,30,31,32,33,34);6-8,13,15-17H,1,9-12,14,18H2,2-5H3,(H2,29,30,31,32,33);6-8,13,15-16H,1,9-12,14,17H2,2-5H3,(H2,28,29,30,31,32,33);3-5,11-12,16H,1,6-10,13H2,2H3,(H2,23,29)(H2,24,25,26,27).

What are the key properties of 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;2-[4-[[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-3-(2-oxobut-3-enyl)phenoxy]acetamide?

1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;2-[4-[[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-3-(2-oxobut-3-enyl)phenoxy]acetamide has a molecular weight of 2650.15 g/mol, XLogP of 13.63, 54 rotatable bonds, 13 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]but-3-en-2-one;2-[4-[[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-3-(2-oxobut-3-enyl)phenoxy]acetamide is sourced from PubChem (CID 157161128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).