2-[[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C27H24FN9O2S2 — CID 166933718

About 2-[[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 166933718) has the molecular formula C27H24FN9O2S2 and a molecular weight of 589.68 g/mol. Its IUPAC name is 2-[[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 166933718
• Molecular Formula: C27H24FN9O2S2
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.15
• IUPAC Name: 2-[[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nn2ccc(-c3cnc(N4CCCS4(=O)=O)nc3)nc2c1N(CC)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C27H24FN9O2S2/c1-3-20-24(35(4-2)27-33-23(22(14-29)40-27)17-6-8-19(28)9-7-17)25-32-21(10-12-36(25)34-20)18-15-30-26(31-16-18)37-11-5-13-41(37,38)39/h6-10,12,15-16H,3-5,11,13H2,1-2H3
• InChIKey: KWPFAVUXTWRQIW-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 133.27 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 166933718) is 2-[[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2ccc(-c3cnc(N4CCCS4(=O)=O)nc3)nc2c1N(CC)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is KWPFAVUXTWRQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN9O2S2/c1-3-20-24(35(4-2)27-33-23(22(14-29)40-27)17-6-8-19(28)9-7-17)25-32-21(10-12-36(25)34-20)18-15-30-26(31-16-18)37-11-5-13-41(37,38)39/h6-10,12,15-16H,3-5,11,13H2,1-2H3.

What are the key properties of 2-[[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 589.68 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[1,5-a]pyrimidin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 166933718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).