(2Z)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methylidene]morpholine

C28H27FN10OS — CID 166982850

About (2Z)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methylidene]morpholine

(2Z)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methylidene]morpholine (PubChem CID 166982850) has the molecular formula C28H27FN10OS and a molecular weight of 570.66 g/mol. Its IUPAC name is (2Z)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methylidene]morpholine.

Molecular Properties

• Compound Name: (2Z)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methylidene]morpholine
• PubChem CID: 166982850
• Molecular Formula: C28H27FN10OS
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.21
• IUPAC Name: (2Z)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methylidene]morpholine
• SMILES: Fc1ccccc1Sc1cnc(N2CCN(c3ncnn4cc(-c5cnn(/C=C6/CNCCO6)c5)cc34)CC2)nc1
• InChI: InChI=1S/C28H27FN10OS/c29-24-3-1-2-4-26(24)41-23-14-31-28(32-15-23)37-8-6-36(7-9-37)27-25-11-20(17-39(25)35-19-33-27)21-12-34-38(16-21)18-22-13-30-5-10-40-22/h1-4,11-12,14-19,30H,5-10,13H2/b22-18-
• InChIKey: VTVSFRLGUDMJHW-PYCFMQQDSA-N
• XLogP: 3.42
• TPSA: 101.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methylidene]morpholine?

The IUPAC name of (2Z)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methylidene]morpholine (CID 166982850) is (2Z)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methylidene]morpholine.

What is the SMILES notation for (2Z)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methylidene]morpholine?

The canonical SMILES for (2Z)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methylidene]morpholine is Fc1ccccc1Sc1cnc(N2CCN(c3ncnn4cc(-c5cnn(/C=C6/CNCCO6)c5)cc34)CC2)nc1.

What is the InChIKey of (2Z)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methylidene]morpholine?

The InChIKey is VTVSFRLGUDMJHW-PYCFMQQDSA-N. The full InChI is InChI=1S/C28H27FN10OS/c29-24-3-1-2-4-26(24)41-23-14-31-28(32-15-23)37-8-6-36(7-9-37)27-25-11-20(17-39(25)35-19-33-27)21-12-34-38(16-21)18-22-13-30-5-10-40-22/h1-4,11-12,14-19,30H,5-10,13H2/b22-18-.

What are the key properties of (2Z)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methylidene]morpholine?

(2Z)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methylidene]morpholine has a molecular weight of 570.66 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methylidene]morpholine is sourced from PubChem (CID 166982850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).