2-fluoro-N-[1-[2-[[[2-[(3-hydroxy-1-methylpiperidin-4-yl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide

C34H38FN9O2 — CID 176862537

About 2-fluoro-N-[1-[2-[[[2-[(3-hydroxy-1-methylpiperidin-4-yl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide

2-fluoro-N-[1-[2-[[[2-[(3-hydroxy-1-methylpiperidin-4-yl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (PubChem CID 176862537) has the molecular formula C34H38FN9O2 and a molecular weight of 623.74 g/mol. Its IUPAC name is 2-fluoro-N-[1-[2-[[[2-[(3-hydroxy-1-methylpiperidin-4-yl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[1-[2-[[[2-[(3-hydroxy-1-methylpiperidin-4-yl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
• PubChem CID: 176862537
• Molecular Formula: C34H38FN9O2
• Molecular Weight: 623.74 g/mol
• Exact Mass: 623.31
• IUPAC Name: 2-fluoro-N-[1-[2-[[[2-[(3-hydroxy-1-methylpiperidin-4-yl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
• SMILES: C=C(F)C(=O)Nc1ccc2c(-c3ccccc3CNc3nc(NCC4CCN(C)CC4O)nc4c(C(C)C)cnn34)nccc2c1
• InChI: InChI=1S/C34H38FN9O2/c1-20(2)28-18-39-44-31(28)41-33(37-17-24-12-14-43(4)19-29(24)45)42-34(44)38-16-23-7-5-6-8-26(23)30-27-10-9-25(40-32(46)21(3)35)15-22(27)11-13-36-30/h5-11,13,15,18,20,24,29,45H,3,12,14,16-17,19H2,1-2,4H3,(H,40,46)(H2,37,38,41,42)
• InChIKey: LSMXOYPIYUHFMZ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 132.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.74
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
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 2-fluoro-N-[1-[2-[[[2-[(3-hydroxy-1-methylpiperidin-4-yl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

The IUPAC name of 2-fluoro-N-[1-[2-[[[2-[(3-hydroxy-1-methylpiperidin-4-yl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (CID 176862537) is 2-fluoro-N-[1-[2-[[[2-[(3-hydroxy-1-methylpiperidin-4-yl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide.

What is the SMILES notation for 2-fluoro-N-[1-[2-[[[2-[(3-hydroxy-1-methylpiperidin-4-yl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

The canonical SMILES for 2-fluoro-N-[1-[2-[[[2-[(3-hydroxy-1-methylpiperidin-4-yl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is C=C(F)C(=O)Nc1ccc2c(-c3ccccc3CNc3nc(NCC4CCN(C)CC4O)nc4c(C(C)C)cnn34)nccc2c1.

What is the InChIKey of 2-fluoro-N-[1-[2-[[[2-[(3-hydroxy-1-methylpiperidin-4-yl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

The InChIKey is LSMXOYPIYUHFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN9O2/c1-20(2)28-18-39-44-31(28)41-33(37-17-24-12-14-43(4)19-29(24)45)42-34(44)38-16-23-7-5-6-8-26(23)30-27-10-9-25(40-32(46)21(3)35)15-22(27)11-13-36-30/h5-11,13,15,18,20,24,29,45H,3,12,14,16-17,19H2,1-2,4H3,(H,40,46)(H2,37,38,41,42).

What are the key properties of 2-fluoro-N-[1-[2-[[[2-[(3-hydroxy-1-methylpiperidin-4-yl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

2-fluoro-N-[1-[2-[[[2-[(3-hydroxy-1-methylpiperidin-4-yl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide has a molecular weight of 623.74 g/mol, XLogP of 5.22, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[1-[2-[[[2-[(3-hydroxy-1-methylpiperidin-4-yl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 176862537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).