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

IUPAC2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(NC(C)c2cc(OCCCO)ccc2F)c1Cl
InChIInChI=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)
InChIKeyWWPSQKKXZCDLNP-UHFFFAOYSA-N
MW525.02 g/mol
LogP5.95
Rot. Bonds9

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 Name2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID126531526
Molecular FormulaC28H30ClFN4O3
Molecular Weight525.02 g/mol
Exact Mass524.20
IUPAC Name2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(NC(C)c2cc(OCCCO)ccc2F)c1Cl
InChIInChI=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)
InChIKeyWWPSQKKXZCDLNP-UHFFFAOYSA-N
XLogP5.95
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.02
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).