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]pyrrolidin-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-pyrrolidin-3-ylethanone;prop-2-enoyl chloride

C60H79ClN14O6 — CID 157381337

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]pyrrolidin-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-pyrrolidin-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]pyrrolidin-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-pyrrolidin-3-ylethanone;prop-2-enoyl chloride (PubChem CID 157381337) has the molecular formula C60H79ClN14O6 and a molecular weight of 1127.84 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]pyrrolidin-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-pyrrolidin-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]pyrrolidin-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-pyrrolidin-3-ylethanone;prop-2-enoyl chloride
• PubChem CID: 157381337
• Molecular Formula: C60H79ClN14O6
• Molecular Weight: 1127.84 g/mol
• Exact Mass: 1126.60
• 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]pyrrolidin-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-pyrrolidin-3-ylethanone;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCC(C(=O)Cc2cccc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCNC4)c3)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C30H39N7O3.C27H37N7O2.C3H3ClO/c1-5-27(39)36-14-9-23(19-36)26(38)16-21-7-6-8-22(15-21)17-31-29-34-30(40-24-10-12-35(4)13-11-24)33-28-25(20(2)3)18-32-37(28)29;1-18(2)23-17-30-34-25(23)31-27(36-22-8-11-33(3)12-9-22)32-26(34)29-15-20-6-4-5-19(13-20)14-24(35)21-7-10-28-16-21;1-2-3(4)5/h5-8,15,18,20,23-24H,1,9-14,16-17,19H2,2-4H3,(H,31,33,34);4-6,13,17-18,21-22,28H,7-12,14-16H2,1-3H3,(H,29,31,32);2H,1H2
• InChIKey: BKXNSPMVEOEQNI-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 218.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.84
LogP ≤ 5	7.47
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]pyrrolidin-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-pyrrolidin-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]pyrrolidin-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-pyrrolidin-3-ylethanone;prop-2-enoyl chloride (CID 157381337) 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]pyrrolidin-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-pyrrolidin-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]pyrrolidin-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-pyrrolidin-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]pyrrolidin-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-pyrrolidin-3-ylethanone;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCC(C(=O)Cc2cccc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCNC4)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]pyrrolidin-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-pyrrolidin-3-ylethanone;prop-2-enoyl chloride?

The InChIKey is BKXNSPMVEOEQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3.C27H37N7O2.C3H3ClO/c1-5-27(39)36-14-9-23(19-36)26(38)16-21-7-6-8-22(15-21)17-31-29-34-30(40-24-10-12-35(4)13-11-24)33-28-25(20(2)3)18-32-37(28)29;1-18(2)23-17-30-34-25(23)31-27(36-22-8-11-33(3)12-9-22)32-26(34)29-15-20-6-4-5-19(13-20)14-24(35)21-7-10-28-16-21;1-2-3(4)5/h5-8,15,18,20,23-24H,1,9-14,16-17,19H2,2-4H3,(H,31,33,34);4-6,13,17-18,21-22,28H,7-12,14-16H2,1-3H3,(H,29,31,32);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]pyrrolidin-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-pyrrolidin-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]pyrrolidin-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-pyrrolidin-3-ylethanone;prop-2-enoyl chloride has a molecular weight of 1127.84 g/mol, XLogP of 7.47, 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]pyrrolidin-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-pyrrolidin-3-ylethanone;prop-2-enoyl chloride is sourced from PubChem (CID 157381337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).