4-[[4-[8-amino-7-fluoro-1-(2-hydroxypropyl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

C23H32F2N6O4S — CID 167226284

About 4-[[4-[8-amino-7-fluoro-1-(2-hydroxypropyl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

4-[[4-[8-amino-7-fluoro-1-(2-hydroxypropyl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 167226284) has the molecular formula C23H32F2N6O4S and a molecular weight of 526.61 g/mol. Its IUPAC name is 4-[[4-[8-amino-7-fluoro-1-(2-hydroxypropyl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

• Compound Name: 4-[[4-[8-amino-7-fluoro-1-(2-hydroxypropyl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
• PubChem CID: 167226284
• Molecular Formula: C23H32F2N6O4S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.22
• IUPAC Name: 4-[[4-[8-amino-7-fluoro-1-(2-hydroxypropyl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
• SMILES: CC(O)CN1c2c(N)c(F)cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4O)ncc3F)c2CCC1C
• InChI: InChI=1S/C23H32F2N6O4S/c1-12-4-5-14-15(8-16(24)20(26)22(14)31(12)10-13(2)32)21-17(25)9-27-23(29-21)28-18-6-7-30(11-19(18)33)36(3,34)35/h8-9,12-13,18-19,32-33H,4-7,10-11,26H2,1-3H3,(H,27,28,29)
• InChIKey: RDQWIFSCZMXHPL-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[8-amino-7-fluoro-1-(2-hydroxypropyl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?

The IUPAC name of 4-[[4-[8-amino-7-fluoro-1-(2-hydroxypropyl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (CID 167226284) is 4-[[4-[8-amino-7-fluoro-1-(2-hydroxypropyl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.

What is the SMILES notation for 4-[[4-[8-amino-7-fluoro-1-(2-hydroxypropyl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?

The canonical SMILES for 4-[[4-[8-amino-7-fluoro-1-(2-hydroxypropyl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is CC(O)CN1c2c(N)c(F)cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4O)ncc3F)c2CCC1C.

What is the InChIKey of 4-[[4-[8-amino-7-fluoro-1-(2-hydroxypropyl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?

The InChIKey is RDQWIFSCZMXHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N6O4S/c1-12-4-5-14-15(8-16(24)20(26)22(14)31(12)10-13(2)32)21-17(25)9-27-23(29-21)28-18-6-7-30(11-19(18)33)36(3,34)35/h8-9,12-13,18-19,32-33H,4-7,10-11,26H2,1-3H3,(H,27,28,29).

What are the key properties of 4-[[4-[8-amino-7-fluoro-1-(2-hydroxypropyl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?

4-[[4-[8-amino-7-fluoro-1-(2-hydroxypropyl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 526.61 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[8-amino-7-fluoro-1-(2-hydroxypropyl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 167226284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).