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

C24H21ClF2N4O — CID 126531617

IUPAC2-[5-[3-chloro-5-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)c(F)c12)c1ccccc1F
InChIInChI=1S/C24H21ClF2N4O/c1-13(15-6-4-5-7-18(15)26)31-22-17(25)12-28-19-9-8-16(21(27)20(19)22)14-10-29-23(30-11-14)24(2,3)32/h4-13,32H,1-3H3,(H,28,31)
InChIKeyVXOHEYUCECHKJS-UHFFFAOYSA-N
MW454.91 g/mol
LogP6.02
Rot. Bonds5

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

2-[5-[3-chloro-5-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 126531617) has the molecular formula C24H21ClF2N4O and a molecular weight of 454.91 g/mol. Its IUPAC name is 2-[5-[3-chloro-5-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-chloro-5-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID126531617
Molecular FormulaC24H21ClF2N4O
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name2-[5-[3-chloro-5-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)c(F)c12)c1ccccc1F
InChIInChI=1S/C24H21ClF2N4O/c1-13(15-6-4-5-7-18(15)26)31-22-17(25)12-28-19-9-8-16(21(27)20(19)22)14-10-29-23(30-11-14)24(2,3)32/h4-13,32H,1-3H3,(H,28,31)
InChIKeyVXOHEYUCECHKJS-UHFFFAOYSA-N
XLogP6.02
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 56.02
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-5-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-chloro-5-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 126531617) is 2-[5-[3-chloro-5-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-chloro-5-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-chloro-5-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol is CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)c(F)c12)c1ccccc1F.
What is the InChIKey of 2-[5-[3-chloro-5-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is VXOHEYUCECHKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O/c1-13(15-6-4-5-7-18(15)26)31-22-17(25)12-28-19-9-8-16(21(27)20(19)22)14-10-29-23(30-11-14)24(2,3)32/h4-13,32H,1-3H3,(H,28,31).
What are the key properties of 2-[5-[3-chloro-5-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-chloro-5-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 454.91 g/mol, XLogP of 6.02, 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-5-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 126531617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).