N-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-prop-2-enoylpyrrolidine-3-carboxamide

C29H38N8O3 — CID 122517797

About N-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-prop-2-enoylpyrrolidine-3-carboxamide

N-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 122517797) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is N-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 122517797
• Molecular Formula: C29H38N8O3
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.31
• IUPAC Name: N-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N(C(=O)C1CCNC1)c1cccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c1
• InChI: InChI=1S/C29H38N8O3/c1-5-25(38)36(27(39)21-9-12-30-17-21)22-8-6-7-20(15-22)16-31-28-34-29(40-23-10-13-35(4)14-11-23)33-26-24(19(2)3)18-32-37(26)28/h5-8,15,18-19,21,23,30H,1,9-14,16-17H2,2-4H3,(H,31,33,34)
• InChIKey: BJDFKQZVIQHFDM-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 116.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of N-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-prop-2-enoylpyrrolidine-3-carboxamide (CID 122517797) is N-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N(C(=O)C1CCNC1)c1cccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c1.

What is the InChIKey of N-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is BJDFKQZVIQHFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O3/c1-5-25(38)36(27(39)21-9-12-30-17-21)22-8-6-7-20(15-22)16-31-28-34-29(40-23-10-13-35(4)14-11-23)33-26-24(19(2)3)18-32-37(26)28/h5-8,15,18-19,21,23,30H,1,9-14,16-17H2,2-4H3,(H,31,33,34).

What are the key properties of N-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-prop-2-enoylpyrrolidine-3-carboxamide?

N-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 546.68 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 122517797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).