(E)-5-(dimethylamino)-1-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide

C66H95N17O5 — CID 158310491

About (E)-5-(dimethylamino)-1-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide

(E)-5-(dimethylamino)-1-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide (PubChem CID 158310491) has the molecular formula C66H95N17O5 and a molecular weight of 1206.60 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-5-(dimethylamino)-1-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide
• PubChem CID: 158310491
• Molecular Formula: C66H95N17O5
• Molecular Weight: 1206.60 g/mol
• Exact Mass: 1205.77
• IUPAC Name: (E)-5-(dimethylamino)-1-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide
• SMILES: CC(C)c1cnn2c(NC3CCN(C(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)CC3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(NCC3CCCCN3Cc3ccc(CC(=O)/C=C/CN(C)C)cc3)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C34H50N8O2.C32H45N9O3/c1-25(2)31-23-36-42-32(31)37-34(44-30-15-19-40(5)20-16-30)38-33(42)35-22-28-9-6-7-18-41(28)24-27-13-11-26(12-14-27)21-29(43)10-8-17-39(3)4;1-22(2)27-21-33-41-29(27)36-32(44-26-14-17-39(5)18-15-26)37-31(41)35-25-12-19-40(20-13-25)30(43)23-8-10-24(11-9-23)34-28(42)7-6-16-38(3)4/h8,10-14,23,25,28,30H,6-7,9,15-22,24H2,1-5H3,(H,35,37,38);6-11,21-22,25-26H,12-20H2,1-5H3,(H,34,42)(H,35,36,37)/b10-8+;7-6+
• InChIKey: GNPUAZKOGJQHFC-CUGYJZEGSA-N
• XLogP: 7.91
• TPSA: 211.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.60
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-5-(dimethylamino)-1-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide?

The IUPAC name of (E)-5-(dimethylamino)-1-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide (CID 158310491) is (E)-5-(dimethylamino)-1-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-5-(dimethylamino)-1-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide?

The canonical SMILES for (E)-5-(dimethylamino)-1-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide is CC(C)c1cnn2c(NC3CCN(C(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)CC3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(NCC3CCCCN3Cc3ccc(CC(=O)/C=C/CN(C)C)cc3)nc(OC3CCN(C)CC3)nc12.

What is the InChIKey of (E)-5-(dimethylamino)-1-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide?

The InChIKey is GNPUAZKOGJQHFC-CUGYJZEGSA-N. The full InChI is InChI=1S/C34H50N8O2.C32H45N9O3/c1-25(2)31-23-36-42-32(31)37-34(44-30-15-19-40(5)20-16-30)38-33(42)35-22-28-9-6-7-18-41(28)24-27-13-11-26(12-14-27)21-29(43)10-8-17-39(3)4;1-22(2)27-21-33-41-29(27)36-32(44-26-14-17-39(5)18-15-26)37-31(41)35-25-12-19-40(20-13-25)30(43)23-8-10-24(11-9-23)34-28(42)7-6-16-38(3)4/h8,10-14,23,25,28,30H,6-7,9,15-22,24H2,1-5H3,(H,35,37,38);6-11,21-22,25-26H,12-20H2,1-5H3,(H,34,42)(H,35,36,37)/b10-8+;7-6+.

What are the key properties of (E)-5-(dimethylamino)-1-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide?

(E)-5-(dimethylamino)-1-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide has a molecular weight of 1206.60 g/mol, XLogP of 7.91, 23 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-(dimethylamino)-1-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide is sourced from PubChem (CID 158310491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).