(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3-oxobutyl]-N-propylbut-2-enamide;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone

C68H100N16O7 — CID 167601889

About (E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3-oxobutyl]-N-propylbut-2-enamide;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone

(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3-oxobutyl]-N-propylbut-2-enamide;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone (PubChem CID 167601889) has the molecular formula C68H100N16O7 and a molecular weight of 1253.65 g/mol. Its IUPAC name is (E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3-oxobutyl]-N-propylbut-2-enamide;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3-oxobutyl]-N-propylbut-2-enamide;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone
• PubChem CID: 167601889
• Molecular Formula: C68H100N16O7
• Molecular Weight: 1253.65 g/mol
• Exact Mass: 1252.80
• IUPAC Name: (E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3-oxobutyl]-N-propylbut-2-enamide;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone
• SMILES: CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCNC4)c3)nc(OC3CCN(C)CC3)nc12.CCCN(CCC(=O)Cc1cccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c1)C(=O)/C=C/CN(C)C.CN(C)C/C=C/C(=O)O
• InChI: InChI=1S/C34H50N8O3.C28H39N7O2.C6H11NO2/c1-7-16-41(31(44)12-9-17-39(4)5)20-13-28(43)22-26-10-8-11-27(21-26)23-35-33-38-34(45-29-14-18-40(6)19-15-29)37-32-30(25(2)3)24-36-42(32)33;1-19(2)24-18-31-35-26(24)32-28(37-23-9-12-34(3)13-10-23)33-27(35)30-16-21-7-4-6-20(14-21)15-25(36)22-8-5-11-29-17-22;1-7(2)5-3-4-6(8)9/h8-12,21,24-25,29H,7,13-20,22-23H2,1-6H3,(H,35,37,38);4,6-7,14,18-19,22-23,29H,5,8-13,15-17H2,1-3H3,(H,30,32,33);3-4H,5H2,1-2H3,(H,8,9)/b12-9+;;4-3+
• InChIKey: JVWFMQGEQUTVHB-PUDZHZCDSA-N
• XLogP: 7.82
• TPSA: 245.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.65
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3-oxobutyl]-N-propylbut-2-enamide;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone?

The IUPAC name of (E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3-oxobutyl]-N-propylbut-2-enamide;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone (CID 167601889) is (E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3-oxobutyl]-N-propylbut-2-enamide;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone.

What is the SMILES notation for (E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3-oxobutyl]-N-propylbut-2-enamide;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone?

The canonical SMILES for (E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3-oxobutyl]-N-propylbut-2-enamide;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone is CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCNC4)c3)nc(OC3CCN(C)CC3)nc12.CCCN(CCC(=O)Cc1cccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c1)C(=O)/C=C/CN(C)C.CN(C)C/C=C/C(=O)O.

What is the InChIKey of (E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3-oxobutyl]-N-propylbut-2-enamide;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone?

The InChIKey is JVWFMQGEQUTVHB-PUDZHZCDSA-N. The full InChI is InChI=1S/C34H50N8O3.C28H39N7O2.C6H11NO2/c1-7-16-41(31(44)12-9-17-39(4)5)20-13-28(43)22-26-10-8-11-27(21-26)23-35-33-38-34(45-29-14-18-40(6)19-15-29)37-32-30(25(2)3)24-36-42(32)33;1-19(2)24-18-31-35-26(24)32-28(37-23-9-12-34(3)13-10-23)33-27(35)30-16-21-7-4-6-20(14-21)15-25(36)22-8-5-11-29-17-22;1-7(2)5-3-4-6(8)9/h8-12,21,24-25,29H,7,13-20,22-23H2,1-6H3,(H,35,37,38);4,6-7,14,18-19,22-23,29H,5,8-13,15-17H2,1-3H3,(H,30,32,33);3-4H,5H2,1-2H3,(H,8,9)/b12-9+;;4-3+.

What are the key properties of (E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3-oxobutyl]-N-propylbut-2-enamide;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone?

(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3-oxobutyl]-N-propylbut-2-enamide;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone has a molecular weight of 1253.65 g/mol, XLogP of 7.82, 28 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[4-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3-oxobutyl]-N-propylbut-2-enamide;2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-3-ylethanone is sourced from PubChem (CID 167601889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).