2-[ethyl-[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C34H37F2N7O3S — CID 162352746

About 2-[ethyl-[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[ethyl-[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 162352746) has the molecular formula C34H37F2N7O3S and a molecular weight of 661.78 g/mol. Its IUPAC name is 2-[ethyl-[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[ethyl-[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 162352746
• Molecular Formula: C34H37F2N7O3S
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.26
• IUPAC Name: 2-[ethyl-[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cc(C(C)C)nc2c(F)cc(N3CCN(CC(=O)N4CC(O)C4)CC3CO)cc12
• InChI: InChI=1S/C34H37F2N7O3S/c1-4-42(34-39-32(30(14-37)47-34)21-5-7-22(35)8-6-21)29-13-28(20(2)3)38-33-26(29)11-23(12-27(33)36)43-10-9-40(15-24(43)19-44)18-31(46)41-16-25(45)17-41/h5-8,11-13,20,24-25,44-45H,4,9-10,15-19H2,1-3H3
• InChIKey: HVVUSRXWKNXYCZ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 120.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[ethyl-[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 162352746) is 2-[ethyl-[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[ethyl-[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[ethyl-[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cc(C(C)C)nc2c(F)cc(N3CCN(CC(=O)N4CC(O)C4)CC3CO)cc12.

What is the InChIKey of 2-[ethyl-[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is HVVUSRXWKNXYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N7O3S/c1-4-42(34-39-32(30(14-37)47-34)21-5-7-22(35)8-6-21)29-13-28(20(2)3)38-33-26(29)11-23(12-27(33)36)43-10-9-40(15-24(43)19-44)18-31(46)41-16-25(45)17-41/h5-8,11-13,20,24-25,44-45H,4,9-10,15-19H2,1-3H3.

What are the key properties of 2-[ethyl-[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[ethyl-[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 661.78 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 162352746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).