2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C28H30ClFN4O3 — CID 126531526

About 2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 126531526) has the molecular formula C28H30ClFN4O3 and a molecular weight of 525.02 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
• PubChem CID: 126531526
• Molecular Formula: C28H30ClFN4O3
• Molecular Weight: 525.02 g/mol
• Exact Mass: 524.20
• IUPAC Name: 2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
• SMILES: Cc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(NC(C)c2cc(OCCCO)ccc2F)c1Cl
• InChI: InChI=1S/C28H30ClFN4O3/c1-16(21-13-20(7-8-23(21)30)37-11-5-10-35)34-26-22-12-18(6-9-24(22)33-17(2)25(26)29)19-14-31-27(32-15-19)28(3,4)36/h6-9,12-16,35-36H,5,10-11H2,1-4H3,(H,33,34)
• InChIKey: WWPSQKKXZCDLNP-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 100.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.02
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?

The IUPAC name of 2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 126531526) is 2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?

The canonical SMILES for 2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is Cc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(NC(C)c2cc(OCCCO)ccc2F)c1Cl.

What is the InChIKey of 2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?

The InChIKey is WWPSQKKXZCDLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4O3/c1-16(21-13-20(7-8-23(21)30)37-11-5-10-35)34-26-22-12-18(6-9-24(22)33-17(2)25(26)29)19-14-31-27(32-15-19)28(3,4)36/h6-9,12-16,35-36H,5,10-11H2,1-4H3,(H,33,34).

What are the key properties of 2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?

2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 525.02 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 126531526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).