1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;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;prop-2-enoyl chloride

C62H83ClN14O6 — CID 157339697

About 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;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;prop-2-enoyl chloride

1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;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;prop-2-enoyl chloride (PubChem CID 157339697) has the molecular formula C62H83ClN14O6 and a molecular weight of 1155.89 g/mol. Its IUPAC name is 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;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;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;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;prop-2-enoyl chloride
• PubChem CID: 157339697
• Molecular Formula: C62H83ClN14O6
• Molecular Weight: 1155.89 g/mol
• Exact Mass: 1154.63
• IUPAC Name: 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;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;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCCC(C(=O)Cc2cccc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCNC4)c3)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C31H41N7O3.C28H39N7O2.C3H3ClO/c1-5-28(40)37-13-7-10-24(20-37)27(39)17-22-8-6-9-23(16-22)18-32-30-35-31(41-25-11-14-36(4)15-12-25)34-29-26(21(2)3)19-33-38(29)30;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;1-2-3(4)5/h5-6,8-9,16,19,21,24-25H,1,7,10-15,17-18,20H2,2-4H3,(H,32,34,35);4,6-7,14,18-19,22-23,29H,5,8-13,15-17H2,1-3H3,(H,30,32,33);2H,1H2
• InChIKey: BGGHDLPQBKOJPW-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 218.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.89
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;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;prop-2-enoyl chloride?

The IUPAC name of 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;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;prop-2-enoyl chloride (CID 157339697) is 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;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;prop-2-enoyl chloride.

What is the SMILES notation for 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;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;prop-2-enoyl chloride?

The canonical SMILES for 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;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;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCCC(C(=O)Cc2cccc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCNC4)c3)nc(OC3CCN(C)CC3)nc12.

What is the InChIKey of 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;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;prop-2-enoyl chloride?

The InChIKey is BGGHDLPQBKOJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O3.C28H39N7O2.C3H3ClO/c1-5-28(40)37-13-7-10-24(20-37)27(39)17-22-8-6-9-23(16-22)18-32-30-35-31(41-25-11-14-36(4)15-12-25)34-29-26(21(2)3)19-33-38(29)30;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;1-2-3(4)5/h5-6,8-9,16,19,21,24-25H,1,7,10-15,17-18,20H2,2-4H3,(H,32,34,35);4,6-7,14,18-19,22-23,29H,5,8-13,15-17H2,1-3H3,(H,30,32,33);2H,1H2.

What are the key properties of 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;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;prop-2-enoyl chloride?

1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;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;prop-2-enoyl chloride has a molecular weight of 1155.89 g/mol, XLogP of 8.25, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one;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;prop-2-enoyl chloride is sourced from PubChem (CID 157339697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).