(Z)-4-[5-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorophenyl]-1-thiophen-2-ylbut-3-en-2-one

C36H33FN6O2S — CID 89355362

About (Z)-4-[5-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorophenyl]-1-thiophen-2-ylbut-3-en-2-one

(Z)-4-[5-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorophenyl]-1-thiophen-2-ylbut-3-en-2-one (PubChem CID 89355362) has the molecular formula C36H33FN6O2S and a molecular weight of 632.77 g/mol. Its IUPAC name is (Z)-4-[5-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorophenyl]-1-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

• Compound Name: (Z)-4-[5-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorophenyl]-1-thiophen-2-ylbut-3-en-2-one
• PubChem CID: 89355362
• Molecular Formula: C36H33FN6O2S
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.24
• IUPAC Name: (Z)-4-[5-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorophenyl]-1-thiophen-2-ylbut-3-en-2-one
• SMILES: Cc1c(Nc2nccc(-c3c(-c4ccc(F)c(/C=C\C(=O)Cc5cccs5)c4)nn4ccccc34)n2)cccc1OCCN(C)C
• InChI: InChI=1S/C36H33FN6O2S/c1-24-30(9-6-11-33(24)45-20-19-42(2)3)39-36-38-17-16-31(40-36)34-32-10-4-5-18-43(32)41-35(34)26-13-15-29(37)25(22-26)12-14-27(44)23-28-8-7-21-46-28/h4-18,21-22H,19-20,23H2,1-3H3,(H,38,39,40)/b14-12-
• InChIKey: VSVMKWQCVDYSMZ-OWBHPGMISA-N
• XLogP: 7.48
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[5-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorophenyl]-1-thiophen-2-ylbut-3-en-2-one?

The IUPAC name of (Z)-4-[5-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorophenyl]-1-thiophen-2-ylbut-3-en-2-one (CID 89355362) is (Z)-4-[5-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorophenyl]-1-thiophen-2-ylbut-3-en-2-one.

What is the SMILES notation for (Z)-4-[5-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorophenyl]-1-thiophen-2-ylbut-3-en-2-one?

The canonical SMILES for (Z)-4-[5-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorophenyl]-1-thiophen-2-ylbut-3-en-2-one is Cc1c(Nc2nccc(-c3c(-c4ccc(F)c(/C=C\C(=O)Cc5cccs5)c4)nn4ccccc34)n2)cccc1OCCN(C)C.

What is the InChIKey of (Z)-4-[5-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorophenyl]-1-thiophen-2-ylbut-3-en-2-one?

The InChIKey is VSVMKWQCVDYSMZ-OWBHPGMISA-N. The full InChI is InChI=1S/C36H33FN6O2S/c1-24-30(9-6-11-33(24)45-20-19-42(2)3)39-36-38-17-16-31(40-36)34-32-10-4-5-18-43(32)41-35(34)26-13-15-29(37)25(22-26)12-14-27(44)23-28-8-7-21-46-28/h4-18,21-22H,19-20,23H2,1-3H3,(H,38,39,40)/b14-12-.

What are the key properties of (Z)-4-[5-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorophenyl]-1-thiophen-2-ylbut-3-en-2-one?

(Z)-4-[5-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorophenyl]-1-thiophen-2-ylbut-3-en-2-one has a molecular weight of 632.77 g/mol, XLogP of 7.48, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[5-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorophenyl]-1-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 89355362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).