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;methane

C21H22ClFN8O2 — CID 160997160

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;methane

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;methane (PubChem CID 160997160) has the molecular formula C21H22ClFN8O2 and a molecular weight of 472.91 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;methane.

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;methane
• PubChem CID: 160997160
• Molecular Formula: C21H22ClFN8O2
• Molecular Weight: 472.91 g/mol
• Exact Mass: 472.15
• 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;methane
• SMILES: C.C[C@H](Nc1n/c(=N\C2CC2)n2ncc(=Cc3[nH]c(=O)[nH]c3O)c2n1)c1cc(Cl)ccc1F
• InChI: InChI=1S/C20H18ClFN8O2.CH4/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);1H4/t9-;/m0./s1
• InChIKey: FIXKDXWYHWVPLG-FVGYRXGTSA-N
• XLogP: 2.06
• TPSA: 136.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.91
LogP ≤ 5	2.06
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;methane?

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;methane (CID 160997160) 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;methane.

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;methane?

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;methane is C.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;methane?

The InChIKey is FIXKDXWYHWVPLG-FVGYRXGTSA-N. The full InChI is InChI=1S/C20H18ClFN8O2.CH4/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);1H4/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;methane?

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;methane has a molecular weight of 472.91 g/mol, XLogP of 2.06, 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;methane is sourced from PubChem (CID 160997160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).