2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol

C24H22ClFN4O — CID 126531760

IUPAC2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol
SMILESC[C@@H](Nc1c(Cl)cnc2ccccc12)c1cc(-c2cnc(C(C)(C)O)nc2)ccc1F
InChIInChI=1S/C24H22ClFN4O/c1-14(30-22-17-6-4-5-7-21(17)27-13-19(22)25)18-10-15(8-9-20(18)26)16-11-28-23(29-12-16)24(2,3)31/h4-14,31H,1-3H3,(H,27,30)/t14-/m1/s1
InChIKeyNHICRPADRJWHLR-CQSZACIVSA-N
MW436.92 g/mol
LogP5.88
Rot. Bonds5

About 2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol (PubChem CID 126531760) has the molecular formula C24H22ClFN4O and a molecular weight of 436.92 g/mol. Its IUPAC name is 2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol
PubChem CID126531760
Molecular FormulaC24H22ClFN4O
Molecular Weight436.92 g/mol
Exact Mass436.15
IUPAC Name2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol
SMILESC[C@@H](Nc1c(Cl)cnc2ccccc12)c1cc(-c2cnc(C(C)(C)O)nc2)ccc1F
InChIInChI=1S/C24H22ClFN4O/c1-14(30-22-17-6-4-5-7-21(17)27-13-19(22)25)18-10-15(8-9-20(18)26)16-11-28-23(29-12-16)24(2,3)31/h4-14,31H,1-3H3,(H,27,30)/t14-/m1/s1
InChIKeyNHICRPADRJWHLR-CQSZACIVSA-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

Analyze 2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol with MolForge

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Related Compounds

3-chloro-N-[(1R)-1-(2-fluoro-5-phenylphenyl)ethyl]quinolin-4-amine
CID 126532026
3-chloro-N-[1-(2-fluoro-5-pyridin-4-ylphenyl)ethyl]quinolin-4-amine
CID 126531696
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-[1-(2-chloro-5-fluoro-4-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531189
2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylsulfonylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531168
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-[(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
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-[[2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126532018
3-chloro-N-[1-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]ethyl]quinolin-4-amine
CID 126531374
3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid
CID 126531535

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol (CID 126531760) is 2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol is C[C@@H](Nc1c(Cl)cnc2ccccc12)c1cc(-c2cnc(C(C)(C)O)nc2)ccc1F.
What is the InChIKey of 2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is NHICRPADRJWHLR-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22ClFN4O/c1-14(30-22-17-6-4-5-7-21(17)27-13-19(22)25)18-10-15(8-9-20(18)26)16-11-28-23(29-12-16)24(2,3)31/h4-14,31H,1-3H3,(H,27,30)/t14-/m1/s1.
What are the key properties of 2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]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-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 126531760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).