1-[3-[2-[3-[[[2-(2-methylpropoxy)-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

C28H36N6O3 — CID 152990103

About 1-[3-[2-[3-[[[2-(2-methylpropoxy)-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

1-[3-[2-[3-[[[2-(2-methylpropoxy)-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 (PubChem CID 152990103) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 1-[3-[2-[3-[[[2-(2-methylpropoxy)-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.

Molecular Properties

• Compound Name: 1-[3-[2-[3-[[[2-(2-methylpropoxy)-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
• PubChem CID: 152990103
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: 1-[3-[2-[3-[[[2-(2-methylpropoxy)-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
• SMILES: C=CC(=O)N1CCC(C(=O)Cc2cccc(CNc3nc(OCC(C)C)nc4c(C(C)C)cnn34)c2)C1
• InChI: InChI=1S/C28H36N6O3/c1-6-25(36)33-11-10-22(16-33)24(35)13-20-8-7-9-21(12-20)14-29-27-32-28(37-17-18(2)3)31-26-23(19(4)5)15-30-34(26)27/h6-9,12,15,18-19,22H,1,10-11,13-14,16-17H2,2-5H3,(H,29,31,32)
• InChIKey: UWCFOYBXXOGBEZ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-[[[2-(2-methylpropoxy)-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?

The IUPAC name of 1-[3-[2-[3-[[[2-(2-methylpropoxy)-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 (CID 152990103) is 1-[3-[2-[3-[[[2-(2-methylpropoxy)-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.

What is the SMILES notation for 1-[3-[2-[3-[[[2-(2-methylpropoxy)-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?

The canonical SMILES for 1-[3-[2-[3-[[[2-(2-methylpropoxy)-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 is C=CC(=O)N1CCC(C(=O)Cc2cccc(CNc3nc(OCC(C)C)nc4c(C(C)C)cnn34)c2)C1.

What is the InChIKey of 1-[3-[2-[3-[[[2-(2-methylpropoxy)-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?

The InChIKey is UWCFOYBXXOGBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-6-25(36)33-11-10-22(16-33)24(35)13-20-8-7-9-21(12-20)14-29-27-32-28(37-17-18(2)3)31-26-23(19(4)5)15-30-34(26)27/h6-9,12,15,18-19,22H,1,10-11,13-14,16-17H2,2-5H3,(H,29,31,32).

What are the key properties of 1-[3-[2-[3-[[[2-(2-methylpropoxy)-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?

1-[3-[2-[3-[[[2-(2-methylpropoxy)-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 has a molecular weight of 504.64 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[3-[[[2-(2-methylpropoxy)-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 is sourced from PubChem (CID 152990103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).