4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide

C123H120N22O8S — CID 159417736

About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide (PubChem CID 159417736) has the molecular formula C123H120N22O8S and a molecular weight of 2066.53 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide
• PubChem CID: 159417736
• Molecular Formula: C123H120N22O8S
• Molecular Weight: 2066.53 g/mol
• Exact Mass: 2064.94
• IUPAC Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(-c4ccncc4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(Sc4cccnc4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4ccc5ccn(C)c5c4)ncn3)c2)cc1.Cc1cc(-c2cc(Cc3cccc(CC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)ncn2)ccn1
• InChI: InChI=1S/C32H31N7O2.C31H31N5O2.C30H29N5O2S.C30H29N5O2/c1-38(2)16-5-8-31(40)36-25-13-11-23(12-14-25)32(41)37-27-7-4-6-26(19-27)35-30-20-28(33-21-34-30)24-10-9-22-15-17-39(3)29(22)18-24;1-22-16-26(13-14-32-22)29-20-28(33-21-34-29)18-23-6-4-7-24(17-23)19-30(37)25-9-11-27(12-10-25)35-31(38)8-5-15-36(2)3;1-35(2)15-5-9-29(37)34-25-12-10-24(11-13-25)28(36)18-23-7-3-6-22(16-23)17-26-19-30(33-21-32-26)38-27-8-4-14-31-20-27;1-35(2)16-4-7-30(37)34-26-10-8-25(9-11-26)29(36)19-23-6-3-5-22(17-23)18-27-20-28(33-21-32-27)24-12-14-31-15-13-24/h4-15,17-21H,16H2,1-3H3,(H,36,40)(H,37,41)(H,33,34,35);4-14,16-17,20-21H,15,18-19H2,1-3H3,(H,35,38);3-14,16,19-21H,15,17-18H2,1-2H3,(H,34,37);3-15,17,20-21H,16,18-19H2,1-2H3,(H,34,37)/b2*8-5+;9-5+;7-4+
• InChIKey: LPJILPCVGODWFH-AXMXFRQUSA-N
• XLogP: 20.31
• TPSA: 368.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 40
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2066.53
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide?

The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide (CID 159417736) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide.

What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide?

The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(-c4ccncc4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(Sc4cccnc4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4ccc5ccn(C)c5c4)ncn3)c2)cc1.Cc1cc(-c2cc(Cc3cccc(CC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)ncn2)ccn1.

What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide?

The InChIKey is LPJILPCVGODWFH-AXMXFRQUSA-N. The full InChI is InChI=1S/C32H31N7O2.C31H31N5O2.C30H29N5O2S.C30H29N5O2/c1-38(2)16-5-8-31(40)36-25-13-11-23(12-14-25)32(41)37-27-7-4-6-26(19-27)35-30-20-28(33-21-34-30)24-10-9-22-15-17-39(3)29(22)18-24;1-22-16-26(13-14-32-22)29-20-28(33-21-34-29)18-23-6-4-7-24(17-23)19-30(37)25-9-11-27(12-10-25)35-31(38)8-5-15-36(2)3;1-35(2)15-5-9-29(37)34-25-12-10-24(11-13-25)28(36)18-23-7-3-6-22(16-23)17-26-19-30(33-21-32-26)38-27-8-4-14-31-20-27;1-35(2)16-4-7-30(37)34-26-10-8-25(9-11-26)29(36)19-23-6-3-5-22(17-23)18-27-20-28(33-21-32-27)24-12-14-31-15-13-24/h4-15,17-21H,16H2,1-3H3,(H,36,40)(H,37,41)(H,33,34,35);4-14,16-17,20-21H,15,18-19H2,1-3H3,(H,35,38);3-14,16,19-21H,15,17-18H2,1-2H3,(H,34,37);3-15,17,20-21H,16,18-19H2,1-2H3,(H,34,37)/b2*8-5+;9-5+;7-4+.

What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide?

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide has a molecular weight of 2066.53 g/mol, XLogP of 20.31, 40 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide is sourced from PubChem (CID 159417736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).