1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexa-2,4-dien-1-yl]-2-oxoethyl]piperidin-1-yl]prop-2-en-1-one

C30H41N7O3 — CID 167700990

About 1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexa-2,4-dien-1-yl]-2-oxoethyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexa-2,4-dien-1-yl]-2-oxoethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167700990) has the molecular formula C30H41N7O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is 1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexa-2,4-dien-1-yl]-2-oxoethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexa-2,4-dien-1-yl]-2-oxoethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 167700990
• Molecular Formula: C30H41N7O3
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.33
• IUPAC Name: 1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexa-2,4-dien-1-yl]-2-oxoethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(CC(=O)C2C=C(Nc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)C=CC2)CC1
• InChI: InChI=1S/C30H41N7O3/c1-5-27(39)36-15-9-21(10-16-36)17-26(38)22-7-6-8-23(18-22)32-29-34-30(40-24-11-13-35(4)14-12-24)33-28-25(20(2)3)19-31-37(28)29/h5-6,8,18-22,24H,1,7,9-17H2,2-4H3,(H,32,33,34)
• InChIKey: NPLMYOBXLNZLLM-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 104.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexa-2,4-dien-1-yl]-2-oxoethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexa-2,4-dien-1-yl]-2-oxoethyl]piperidin-1-yl]prop-2-en-1-one (CID 167700990) is 1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexa-2,4-dien-1-yl]-2-oxoethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexa-2,4-dien-1-yl]-2-oxoethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexa-2,4-dien-1-yl]-2-oxoethyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CC(=O)C2C=C(Nc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)C=CC2)CC1.

What is the InChIKey of 1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexa-2,4-dien-1-yl]-2-oxoethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is NPLMYOBXLNZLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O3/c1-5-27(39)36-15-9-21(10-16-36)17-26(38)22-7-6-8-23(18-22)32-29-34-30(40-24-11-13-35(4)14-12-24)33-28-25(20(2)3)19-31-37(28)29/h5-6,8,18-22,24H,1,7,9-17H2,2-4H3,(H,32,33,34).

What are the key properties of 1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexa-2,4-dien-1-yl]-2-oxoethyl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexa-2,4-dien-1-yl]-2-oxoethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 547.70 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexa-2,4-dien-1-yl]-2-oxoethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167700990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).