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

C30H30F2N6O2S — CID 162352755

About 2-[ethyl-[8-fluoro-6-[4-(2-hydroxyacetyl)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-hydroxyacetyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 162352755) has the molecular formula C30H30F2N6O2S and a molecular weight of 576.67 g/mol. Its IUPAC name is 2-[ethyl-[8-fluoro-6-[4-(2-hydroxyacetyl)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-hydroxyacetyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 162352755
• Molecular Formula: C30H30F2N6O2S
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.21
• IUPAC Name: 2-[ethyl-[8-fluoro-6-[4-(2-hydroxyacetyl)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(C(=O)CO)CC3)cc12
• InChI: InChI=1S/C30H30F2N6O2S/c1-4-38(30-35-28(26(16-33)41-30)19-5-7-20(31)8-6-19)25-15-24(18(2)3)34-29-22(25)13-21(14-23(29)32)36-9-11-37(12-10-36)27(40)17-39/h5-8,13-15,18,39H,4,9-12,17H2,1-3H3
• InChIKey: ZMLDRNLBKBKDEY-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[8-fluoro-6-[4-(2-hydroxyacetyl)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-hydroxyacetyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 162352755) is 2-[ethyl-[8-fluoro-6-[4-(2-hydroxyacetyl)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-hydroxyacetyl)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-hydroxyacetyl)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(C(=O)CO)CC3)cc12.

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

The InChIKey is ZMLDRNLBKBKDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O2S/c1-4-38(30-35-28(26(16-33)41-30)19-5-7-20(31)8-6-19)25-15-24(18(2)3)34-29-22(25)13-21(14-23(29)32)36-9-11-37(12-10-36)27(40)17-39/h5-8,13-15,18,39H,4,9-12,17H2,1-3H3.

What are the key properties of 2-[ethyl-[8-fluoro-6-[4-(2-hydroxyacetyl)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-hydroxyacetyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 576.67 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[8-fluoro-6-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 162352755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).