2-[[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]-methylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile

C31H38FN7O3S — CID 155683934

About 2-[[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]-methylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile

2-[[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]-methylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile (PubChem CID 155683934) has the molecular formula C31H38FN7O3S and a molecular weight of 607.76 g/mol. Its IUPAC name is 2-[[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]-methylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]-methylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 155683934
• Molecular Formula: C31H38FN7O3S
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.27
• IUPAC Name: 2-[[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]-methylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile
• SMILES: CC(C)c1cc(N(C)c2nc(C3CCOCC3)c(C#N)s2)c2cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(F)c2n1
• InChI: InChI=1S/C31H38FN7O3S/c1-19(2)25-14-26(36(3)31-35-29(27(15-33)43-31)20-4-10-42-11-5-20)23-12-21(13-24(32)30(23)34-25)38-8-6-37(7-9-38)18-28(41)39-16-22(40)17-39/h12-14,19-20,22,40H,4-11,16-18H2,1-3H3
• InChIKey: FPRFBNLMPMGVQB-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]-methylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile (CID 155683934) is 2-[[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]-methylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile.

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

The canonical SMILES for 2-[[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]-methylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile is CC(C)c1cc(N(C)c2nc(C3CCOCC3)c(C#N)s2)c2cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(F)c2n1.

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

The InChIKey is FPRFBNLMPMGVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN7O3S/c1-19(2)25-14-26(36(3)31-35-29(27(15-33)43-31)20-4-10-42-11-5-20)23-12-21(13-24(32)30(23)34-25)38-8-6-37(7-9-38)18-28(41)39-16-22(40)17-39/h12-14,19-20,22,40H,4-11,16-18H2,1-3H3.

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

2-[[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]-methylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile has a molecular weight of 607.76 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]-methylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 155683934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).