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

C33H35FN8O2 — CID 176800414

About 2-fluoro-N-[1-[2-[[[2-[[(1S)-3-methoxycyclopentyl]amino]-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-[[(1S)-3-methoxycyclopentyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (PubChem CID 176800414) has the molecular formula C33H35FN8O2 and a molecular weight of 594.70 g/mol. Its IUPAC name is 2-fluoro-N-[1-[2-[[[2-[[(1S)-3-methoxycyclopentyl]amino]-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-[[(1S)-3-methoxycyclopentyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
• PubChem CID: 176800414
• Molecular Formula: C33H35FN8O2
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.29
• IUPAC Name: 2-fluoro-N-[1-[2-[[[2-[[(1S)-3-methoxycyclopentyl]amino]-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(N[C@H]4CCC(OC)C4)nc4c(C(C)C)cnn34)nccc2c1
• InChI: InChI=1S/C33H35FN8O2/c1-19(2)28-18-37-42-30(28)40-32(39-24-9-11-25(16-24)44-4)41-33(42)36-17-22-7-5-6-8-26(22)29-27-12-10-23(38-31(43)20(3)34)15-21(27)13-14-35-29/h5-8,10,12-15,18-19,24-25H,3,9,11,16-17H2,1-2,4H3,(H,38,43)(H2,36,39,40,41)/t24-,25?/m0/s1
• InChIKey: YKYZVXBILMJCGL-SKCDSABHSA-N
• XLogP: 6.48
• TPSA: 118.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
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 2-fluoro-N-[1-[2-[[[2-[[(1S)-3-methoxycyclopentyl]amino]-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-[[(1S)-3-methoxycyclopentyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (CID 176800414) is 2-fluoro-N-[1-[2-[[[2-[[(1S)-3-methoxycyclopentyl]amino]-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-[[(1S)-3-methoxycyclopentyl]amino]-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-[[(1S)-3-methoxycyclopentyl]amino]-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(N[C@H]4CCC(OC)C4)nc4c(C(C)C)cnn34)nccc2c1.

What is the InChIKey of 2-fluoro-N-[1-[2-[[[2-[[(1S)-3-methoxycyclopentyl]amino]-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 YKYZVXBILMJCGL-SKCDSABHSA-N. The full InChI is InChI=1S/C33H35FN8O2/c1-19(2)28-18-37-42-30(28)40-32(39-24-9-11-25(16-24)44-4)41-33(42)36-17-22-7-5-6-8-26(22)29-27-12-10-23(38-31(43)20(3)34)15-21(27)13-14-35-29/h5-8,10,12-15,18-19,24-25H,3,9,11,16-17H2,1-2,4H3,(H,38,43)(H2,36,39,40,41)/t24-,25?/m0/s1.

What are the key properties of 2-fluoro-N-[1-[2-[[[2-[[(1S)-3-methoxycyclopentyl]amino]-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-[[(1S)-3-methoxycyclopentyl]amino]-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 594.70 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[1-[2-[[[2-[[(1S)-3-methoxycyclopentyl]amino]-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 176800414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).