1-[3-[(1R)-1-[[3-chloro-6-[2-(1-hydroxy-1-iodoethyl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1-iodoethane-1,2-diol

C26H24ClFI2N4O3 — CID 126565947

About 1-[3-[(1R)-1-[[3-chloro-6-[2-(1-hydroxy-1-iodoethyl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1-iodoethane-1,2-diol

1-[3-[(1R)-1-[[3-chloro-6-[2-(1-hydroxy-1-iodoethyl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1-iodoethane-1,2-diol (PubChem CID 126565947) has the molecular formula C26H24ClFI2N4O3 and a molecular weight of 748.76 g/mol. Its IUPAC name is 1-[3-[(1R)-1-[[3-chloro-6-[2-(1-hydroxy-1-iodoethyl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1-iodoethane-1,2-diol.

Molecular Properties

• Compound Name: 1-[3-[(1R)-1-[[3-chloro-6-[2-(1-hydroxy-1-iodoethyl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1-iodoethane-1,2-diol
• PubChem CID: 126565947
• Molecular Formula: C26H24ClFI2N4O3
• Molecular Weight: 748.76 g/mol
• Exact Mass: 747.96
• IUPAC Name: 1-[3-[(1R)-1-[[3-chloro-6-[2-(1-hydroxy-1-iodoethyl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1-iodoethane-1,2-diol
• SMILES: Cc1nc2ccc(-c3cnc(C(C)(O)I)nc3)cc2c(N[C@H](C)c2cc(C(O)(I)CO)ccc2F)c1Cl
• InChI: InChI=1S/C26H24ClFI2N4O3/c1-13(18-9-17(5-6-20(18)28)26(30,37)12-35)34-23-19-8-15(4-7-21(19)33-14(2)22(23)27)16-10-31-24(32-11-16)25(3,29)36/h4-11,13,35-37H,12H2,1-3H3,(H,33,34)/t13-,25?,26?/m1/s1
• InChIKey: WRAXMPSZJGWHRO-SEKKMERASA-N
• XLogP: 6.14
• TPSA: 111.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.76
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-1-[[3-chloro-6-[2-(1-hydroxy-1-iodoethyl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1-iodoethane-1,2-diol?

The IUPAC name of 1-[3-[(1R)-1-[[3-chloro-6-[2-(1-hydroxy-1-iodoethyl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1-iodoethane-1,2-diol (CID 126565947) is 1-[3-[(1R)-1-[[3-chloro-6-[2-(1-hydroxy-1-iodoethyl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1-iodoethane-1,2-diol.

What is the SMILES notation for 1-[3-[(1R)-1-[[3-chloro-6-[2-(1-hydroxy-1-iodoethyl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1-iodoethane-1,2-diol?

The canonical SMILES for 1-[3-[(1R)-1-[[3-chloro-6-[2-(1-hydroxy-1-iodoethyl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1-iodoethane-1,2-diol is Cc1nc2ccc(-c3cnc(C(C)(O)I)nc3)cc2c(N[C@H](C)c2cc(C(O)(I)CO)ccc2F)c1Cl.

What is the InChIKey of 1-[3-[(1R)-1-[[3-chloro-6-[2-(1-hydroxy-1-iodoethyl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1-iodoethane-1,2-diol?

The InChIKey is WRAXMPSZJGWHRO-SEKKMERASA-N. The full InChI is InChI=1S/C26H24ClFI2N4O3/c1-13(18-9-17(5-6-20(18)28)26(30,37)12-35)34-23-19-8-15(4-7-21(19)33-14(2)22(23)27)16-10-31-24(32-11-16)25(3,29)36/h4-11,13,35-37H,12H2,1-3H3,(H,33,34)/t13-,25?,26?/m1/s1.

What are the key properties of 1-[3-[(1R)-1-[[3-chloro-6-[2-(1-hydroxy-1-iodoethyl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1-iodoethane-1,2-diol?

1-[3-[(1R)-1-[[3-chloro-6-[2-(1-hydroxy-1-iodoethyl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1-iodoethane-1,2-diol has a molecular weight of 748.76 g/mol, XLogP of 6.14, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1R)-1-[[3-chloro-6-[2-(1-hydroxy-1-iodoethyl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1-iodoethane-1,2-diol is sourced from PubChem (CID 126565947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).