2-[5-[3-chloro-4-[1-(4-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C24H22ClFN4O — CID 126531918

IUPAC2-[5-[3-chloro-4-[1-(4-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccc(F)cc1
InChIInChI=1S/C24H22ClFN4O/c1-14(15-4-7-18(26)8-5-15)30-22-19-10-16(6-9-21(19)27-13-20(22)25)17-11-28-23(29-12-17)24(2,3)31/h4-14,31H,1-3H3,(H,27,30)
InChIKeyLVUMCSCDEUYWOB-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.88
Rot. Bonds5

About 2-[5-[3-chloro-4-[1-(4-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-chloro-4-[1-(4-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 126531918) has the molecular formula C24H22ClFN4O and a molecular weight of 436.92 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-[1-(4-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-chloro-4-[1-(4-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID126531918
Molecular FormulaC24H22ClFN4O
Molecular Weight436.92 g/mol
Exact Mass436.15
IUPAC Name2-[5-[3-chloro-4-[1-(4-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccc(F)cc1
InChIInChI=1S/C24H22ClFN4O/c1-14(15-4-7-18(26)8-5-15)30-22-19-10-16(6-9-21(19)27-13-20(22)25)17-11-28-23(29-12-17)24(2,3)31/h4-14,31H,1-3H3,(H,27,30)
InChIKeyLVUMCSCDEUYWOB-UHFFFAOYSA-N
XLogP5.88
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-[1-(4-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-chloro-4-[1-(4-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 126531918) is 2-[5-[3-chloro-4-[1-(4-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-chloro-4-[1-(4-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-chloro-4-[1-(4-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol is CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccc(F)cc1.
What is the InChIKey of 2-[5-[3-chloro-4-[1-(4-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is LVUMCSCDEUYWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O/c1-14(15-4-7-18(26)8-5-15)30-22-19-10-16(6-9-21(19)27-13-20(22)25)17-11-28-23(29-12-17)24(2,3)31/h4-14,31H,1-3H3,(H,27,30).
What are the key properties of 2-[5-[3-chloro-4-[1-(4-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-chloro-4-[1-(4-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 436.92 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-4-[1-(4-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 126531918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).