2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-(2-hydroxypropan-2-yl)quinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C30H32F2N6O4S2 — CID 162352744

About 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-(2-hydroxypropan-2-yl)quinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-(2-hydroxypropan-2-yl)quinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 162352744) has the molecular formula C30H32F2N6O4S2 and a molecular weight of 642.75 g/mol. Its IUPAC name is 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-(2-hydroxypropan-2-yl)quinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-(2-hydroxypropan-2-yl)quinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 162352744
• Molecular Formula: C30H32F2N6O4S2
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.19
• IUPAC Name: 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-(2-hydroxypropan-2-yl)quinolin-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)O)nc2c(F)cc(N3CCN(S(C)(=O)=O)[C@H](CO)C3)cc12
• InChI: InChI=1S/C30H32F2N6O4S2/c1-5-37(29-35-27(25(15-33)43-29)18-6-8-19(31)9-7-18)24-14-26(30(2,3)40)34-28-22(24)12-20(13-23(28)32)36-10-11-38(44(4,41)42)21(16-36)17-39/h6-9,12-14,21,39-40H,5,10-11,16-17H2,1-4H3/t21-/m0/s1
• InChIKey: DGDADDLPLDQETL-NRFANRHFSA-N
• XLogP: 4.34
• TPSA: 133.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-(2-hydroxypropan-2-yl)quinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-(2-hydroxypropan-2-yl)quinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 162352744) is 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-(2-hydroxypropan-2-yl)quinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-(2-hydroxypropan-2-yl)quinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-(2-hydroxypropan-2-yl)quinolin-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)O)nc2c(F)cc(N3CCN(S(C)(=O)=O)[C@H](CO)C3)cc12.

What is the InChIKey of 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-(2-hydroxypropan-2-yl)quinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is DGDADDLPLDQETL-NRFANRHFSA-N. The full InChI is InChI=1S/C30H32F2N6O4S2/c1-5-37(29-35-27(25(15-33)43-29)18-6-8-19(31)9-7-18)24-14-26(30(2,3)40)34-28-22(24)12-20(13-23(28)32)36-10-11-38(44(4,41)42)21(16-36)17-39/h6-9,12-14,21,39-40H,5,10-11,16-17H2,1-4H3/t21-/m0/s1.

What are the key properties of 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-(2-hydroxypropan-2-yl)quinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-(2-hydroxypropan-2-yl)quinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 642.75 g/mol, XLogP of 4.34, 8 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-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-(2-hydroxypropan-2-yl)quinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 162352744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).