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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[7-chloro-8-[1-(2-fluorophenyl)ethylamino]-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol
CID 162646703
2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol
CID 126531760
2-[5-[3-chloro-4-[[2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126532018
2-[5-[3-chloro-4-[1-(2-chloro-5-fluoro-4-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531189
3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide
CID 126530994
2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126530701
1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone
CID 126532093
3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid
CID 126531644
2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylsulfonylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531168
1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol
CID 126530699
6-bromo-3-chloro-8-fluoro-N-[1-(2-fluorophenyl)ethyl]quinolin-4-amine
CID 126531927
2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 145244491

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).