2-[[5-[2-(1,1-dioxothiazinan-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[4,3-b]pyridin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C28H26FN9O2S2 — CID 166933623

About 2-[[5-[2-(1,1-dioxothiazinan-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[4,3-b]pyridin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[5-[2-(1,1-dioxothiazinan-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[4,3-b]pyridin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 166933623) has the molecular formula C28H26FN9O2S2 and a molecular weight of 603.71 g/mol. Its IUPAC name is 2-[[5-[2-(1,1-dioxothiazinan-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[4,3-b]pyridin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[5-[2-(1,1-dioxothiazinan-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[4,3-b]pyridin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 166933623
• Molecular Formula: C28H26FN9O2S2
• Molecular Weight: 603.71 g/mol
• Exact Mass: 603.16
• IUPAC Name: 2-[[5-[2-(1,1-dioxothiazinan-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[4,3-b]pyridin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2nc(-c3cnc(N4CCCCS4(=O)=O)nc3)ccc2nn1CC
• InChI: InChI=1S/C28H26FN9O2S2/c1-3-36(28-34-24(23(15-30)41-28)18-7-9-20(29)10-8-18)26-25-22(35-37(26)4-2)12-11-21(33-25)19-16-31-27(32-17-19)38-13-5-6-14-42(38,39)40/h7-12,16-17H,3-6,13-14H2,1-2H3
• InChIKey: GILGLNPMDJCWDZ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 133.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.71
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-(1,1-dioxothiazinan-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[4,3-b]pyridin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 166933623) is 2-[[5-[2-(1,1-dioxothiazinan-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[4,3-b]pyridin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

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

The canonical SMILES for 2-[[5-[2-(1,1-dioxothiazinan-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[4,3-b]pyridin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2nc(-c3cnc(N4CCCCS4(=O)=O)nc3)ccc2nn1CC.

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

The InChIKey is GILGLNPMDJCWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN9O2S2/c1-3-36(28-34-24(23(15-30)41-28)18-7-9-20(29)10-8-18)26-25-22(35-37(26)4-2)12-11-21(33-25)19-16-31-27(32-17-19)38-13-5-6-14-42(38,39)40/h7-12,16-17H,3-6,13-14H2,1-2H3.

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

2-[[5-[2-(1,1-dioxothiazinan-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[4,3-b]pyridin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 603.71 g/mol, XLogP of 5.13, 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-dioxothiazinan-2-yl)pyrimidin-5-yl]-2-ethylpyrazolo[4,3-b]pyridin-3-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 166933623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).