4-[[2-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

C20H18ClFN8O2 — CID 137072247

About 4-[[2-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

4-[[2-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 137072247) has the molecular formula C20H18ClFN8O2 and a molecular weight of 456.87 g/mol. Its IUPAC name is 4-[[2-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

Molecular Properties

• Compound Name: 4-[[2-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
• PubChem CID: 137072247
• Molecular Formula: C20H18ClFN8O2
• Molecular Weight: 456.87 g/mol
• Exact Mass: 456.12
• IUPAC Name: 4-[[2-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
• SMILES: C[C@H](Nc1n/c(=N\C2CC2)n2ncc(=Cc3[nH]c(=O)[nH]c3O)c2n1)c1cc(Cl)ccc1F
• InChI: InChI=1S/C20H18ClFN8O2/c1-9(13-7-11(21)2-5-14(13)22)24-18-27-16-10(6-15-17(31)28-20(32)26-15)8-23-30(16)19(29-18)25-12-3-4-12/h2,5-9,12,31H,3-4H2,1H3,(H,24,25,29)(H2,26,28,32)/t9-/m0/s1
• InChIKey: DFBJAPZIIXICKP-VIFPVBQESA-N
• XLogP: 1.42
• TPSA: 136.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.87
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The IUPAC name of 4-[[2-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 137072247) is 4-[[2-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

What is the SMILES notation for 4-[[2-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The canonical SMILES for 4-[[2-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is C[C@H](Nc1n/c(=N\C2CC2)n2ncc(=Cc3[nH]c(=O)[nH]c3O)c2n1)c1cc(Cl)ccc1F.

What is the InChIKey of 4-[[2-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The InChIKey is DFBJAPZIIXICKP-VIFPVBQESA-N. The full InChI is InChI=1S/C20H18ClFN8O2/c1-9(13-7-11(21)2-5-14(13)22)24-18-27-16-10(6-15-17(31)28-20(32)26-15)8-23-30(16)19(29-18)25-12-3-4-12/h2,5-9,12,31H,3-4H2,1H3,(H,24,25,29)(H2,26,28,32)/t9-/m0/s1.

What are the key properties of 4-[[2-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

4-[[2-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 456.87 g/mol, XLogP of 1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 137072247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).