2-fluoro-N-[2-[3-methyl-2-[[[2-(morpholin-2-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3H-inden-4-yl]prop-2-enamide

C33H37FN8O2 — CID 165107849

About 2-fluoro-N-[2-[3-methyl-2-[[[2-(morpholin-2-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3H-inden-4-yl]prop-2-enamide

2-fluoro-N-[2-[3-methyl-2-[[[2-(morpholin-2-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3H-inden-4-yl]prop-2-enamide (PubChem CID 165107849) has the molecular formula C33H37FN8O2 and a molecular weight of 596.71 g/mol. Its IUPAC name is 2-fluoro-N-[2-[3-methyl-2-[[[2-(morpholin-2-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3H-inden-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[3-methyl-2-[[[2-(morpholin-2-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3H-inden-4-yl]prop-2-enamide
• PubChem CID: 165107849
• Molecular Formula: C33H37FN8O2
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.30
• IUPAC Name: 2-fluoro-N-[2-[3-methyl-2-[[[2-(morpholin-2-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3H-inden-4-yl]prop-2-enamide
• SMILES: C=C(F)C(=O)Nc1cccc2c1CC(c1cccc(C)c1CNc1nc(NCC3CNCCO3)nc3c(C(C)C)cnn13)=C2
• InChI: InChI=1S/C33H37FN8O2/c1-19(2)27-18-38-42-30(27)40-32(36-16-24-15-35-11-12-44-24)41-33(42)37-17-28-20(3)7-5-9-25(28)23-13-22-8-6-10-29(26(22)14-23)39-31(43)21(4)34/h5-10,13,18-19,24,35H,4,11-12,14-17H2,1-3H3,(H,39,43)(H2,36,37,40,41)
• InChIKey: ZLFRIUMGCDSRIT-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 117.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[3-methyl-2-[[[2-(morpholin-2-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3H-inden-4-yl]prop-2-enamide?

The IUPAC name of 2-fluoro-N-[2-[3-methyl-2-[[[2-(morpholin-2-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3H-inden-4-yl]prop-2-enamide (CID 165107849) is 2-fluoro-N-[2-[3-methyl-2-[[[2-(morpholin-2-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3H-inden-4-yl]prop-2-enamide.

What is the SMILES notation for 2-fluoro-N-[2-[3-methyl-2-[[[2-(morpholin-2-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3H-inden-4-yl]prop-2-enamide?

The canonical SMILES for 2-fluoro-N-[2-[3-methyl-2-[[[2-(morpholin-2-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3H-inden-4-yl]prop-2-enamide is C=C(F)C(=O)Nc1cccc2c1CC(c1cccc(C)c1CNc1nc(NCC3CNCCO3)nc3c(C(C)C)cnn13)=C2.

What is the InChIKey of 2-fluoro-N-[2-[3-methyl-2-[[[2-(morpholin-2-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3H-inden-4-yl]prop-2-enamide?

The InChIKey is ZLFRIUMGCDSRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN8O2/c1-19(2)27-18-38-42-30(27)40-32(36-16-24-15-35-11-12-44-24)41-33(42)37-17-28-20(3)7-5-9-25(28)23-13-22-8-6-10-29(26(22)14-23)39-31(43)21(4)34/h5-10,13,18-19,24,35H,4,11-12,14-17H2,1-3H3,(H,39,43)(H2,36,37,40,41).

What are the key properties of 2-fluoro-N-[2-[3-methyl-2-[[[2-(morpholin-2-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3H-inden-4-yl]prop-2-enamide?

2-fluoro-N-[2-[3-methyl-2-[[[2-(morpholin-2-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3H-inden-4-yl]prop-2-enamide has a molecular weight of 596.71 g/mol, XLogP of 5.09, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[3-methyl-2-[[[2-(morpholin-2-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-3H-inden-4-yl]prop-2-enamide is sourced from PubChem (CID 165107849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).