2-[5-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-1-piperidin-2-ylethanone;1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]propan-1-one;prop-2-enoyl chloride

C60H83ClN14O6 — CID 167548887

About 2-[5-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-1-piperidin-2-ylethanone;1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]propan-1-one;prop-2-enoyl chloride

2-[5-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-1-piperidin-2-ylethanone;1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]propan-1-one;prop-2-enoyl chloride (PubChem CID 167548887) has the molecular formula C60H83ClN14O6 and a molecular weight of 1131.87 g/mol. Its IUPAC name is 2-[5-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-1-piperidin-2-ylethanone;1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]propan-1-one;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 2-[5-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-1-piperidin-2-ylethanone;1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]propan-1-one;prop-2-enoyl chloride
• PubChem CID: 167548887
• Molecular Formula: C60H83ClN14O6
• Molecular Weight: 1131.87 g/mol
• Exact Mass: 1130.63
• IUPAC Name: 2-[5-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-1-piperidin-2-ylethanone;1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]propan-1-one;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.CC(C)c1cnn2c(NCC3=CC(CC(=O)C4CCCCN4)=CCC3)nc(N[C@H]3CCCOC3)nc12.CCC(=O)N1CCCCC1C(=O)Cc1cccc(CNc2nc(N[C@H]3CCCOC3)nc3c(C(C)C)cnn23)c1
• InChI: InChI=1S/C30H41N7O3.C27H39N7O2.C3H3ClO/c1-4-27(39)36-13-6-5-12-25(36)26(38)16-21-9-7-10-22(15-21)17-31-30-35-29(33-23-11-8-14-40-19-23)34-28-24(20(2)3)18-32-37(28)30;1-18(2)22-16-30-34-25(22)32-26(31-21-9-6-12-36-17-21)33-27(34)29-15-20-8-5-7-19(13-20)14-24(35)23-10-3-4-11-28-23;1-2-3(4)5/h7,9-10,15,18,20,23,25H,4-6,8,11-14,16-17,19H2,1-3H3,(H2,31,33,34,35);7,13,16,18,21,23,28H,3-6,8-12,14-15,17H2,1-2H3,(H2,29,31,32,33);2H,1H2/t23-,25?;21-,23?;/m00./s1
• InChIKey: CDSCQXHNVJKGNS-NCVLXPOLSA-N
• XLogP: 9.29
• TPSA: 236.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.87
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	5
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 2-[5-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-1-piperidin-2-ylethanone;1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]propan-1-one;prop-2-enoyl chloride?

The IUPAC name of 2-[5-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-1-piperidin-2-ylethanone;1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]propan-1-one;prop-2-enoyl chloride (CID 167548887) is 2-[5-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-1-piperidin-2-ylethanone;1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]propan-1-one;prop-2-enoyl chloride.

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

The canonical SMILES for 2-[5-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-1-piperidin-2-ylethanone;1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]propan-1-one;prop-2-enoyl chloride is C=CC(=O)Cl.CC(C)c1cnn2c(NCC3=CC(CC(=O)C4CCCCN4)=CCC3)nc(N[C@H]3CCCOC3)nc12.CCC(=O)N1CCCCC1C(=O)Cc1cccc(CNc2nc(N[C@H]3CCCOC3)nc3c(C(C)C)cnn23)c1.

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

The InChIKey is CDSCQXHNVJKGNS-NCVLXPOLSA-N. The full InChI is InChI=1S/C30H41N7O3.C27H39N7O2.C3H3ClO/c1-4-27(39)36-13-6-5-12-25(36)26(38)16-21-9-7-10-22(15-21)17-31-30-35-29(33-23-11-8-14-40-19-23)34-28-24(20(2)3)18-32-37(28)30;1-18(2)22-16-30-34-25(22)32-26(31-21-9-6-12-36-17-21)33-27(34)29-15-20-8-5-7-19(13-20)14-24(35)23-10-3-4-11-28-23;1-2-3(4)5/h7,9-10,15,18,20,23,25H,4-6,8,11-14,16-17,19H2,1-3H3,(H2,31,33,34,35);7,13,16,18,21,23,28H,3-6,8-12,14-15,17H2,1-2H3,(H2,29,31,32,33);2H,1H2/t23-,25?;21-,23?;/m00./s1.

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

2-[5-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-1-piperidin-2-ylethanone;1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]propan-1-one;prop-2-enoyl chloride has a molecular weight of 1131.87 g/mol, XLogP of 9.29, 20 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]-1-piperidin-2-ylethanone;1-[2-[2-[3-[[[2-[[(3S)-oxan-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]propan-1-one;prop-2-enoyl chloride is sourced from PubChem (CID 167548887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).