3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)propyl]quinolin-4-amine

C22H18ClFN4 — CID 126530980

IUPAC3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)propyl]quinolin-4-amine
SMILESCC[C@@H](Nc1c(Cl)cnc2ccccc12)c1cc(-c2cncnc2)ccc1F
InChIInChI=1S/C22H18ClFN4/c1-2-20(28-22-16-5-3-4-6-21(16)27-12-18(22)23)17-9-14(7-8-19(17)24)15-10-25-13-26-11-15/h3-13,20H,2H2,1H3,(H,27,28)/t20-/m1/s1
InChIKeyYSCXOFGYRWZOLU-HXUWFJFHSA-N
MW392.87 g/mol
LogP6.05
Rot. Bonds5

About 3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)propyl]quinolin-4-amine

3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)propyl]quinolin-4-amine (PubChem CID 126530980) has the molecular formula C22H18ClFN4 and a molecular weight of 392.87 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)propyl]quinolin-4-amine.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)propyl]quinolin-4-amine
PubChem CID126530980
Molecular FormulaC22H18ClFN4
Molecular Weight392.87 g/mol
Exact Mass392.12
IUPAC Name3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)propyl]quinolin-4-amine
SMILESCC[C@@H](Nc1c(Cl)cnc2ccccc12)c1cc(-c2cncnc2)ccc1F
InChIInChI=1S/C22H18ClFN4/c1-2-20(28-22-16-5-3-4-6-21(16)27-12-18(22)23)17-9-14(7-8-19(17)24)15-10-25-13-26-11-15/h3-13,20H,2H2,1H3,(H,27,28)/t20-/m1/s1
InChIKeyYSCXOFGYRWZOLU-HXUWFJFHSA-N
XLogP6.05
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.87
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol
CID 126531760
3-chloro-N-[1-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]ethyl]quinolin-4-amine
CID 126531374
3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine
CID 126532685
3-[3-[1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]propan-1-ol
CID 126531971
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-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine
CID 126532375
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-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid
CID 126531644
1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone
CID 126532093
4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one
CID 126531098

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)propyl]quinolin-4-amine?
The IUPAC name of 3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)propyl]quinolin-4-amine (CID 126530980) is 3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)propyl]quinolin-4-amine.
What is the SMILES notation for 3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)propyl]quinolin-4-amine?
The canonical SMILES for 3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)propyl]quinolin-4-amine is CC[C@@H](Nc1c(Cl)cnc2ccccc12)c1cc(-c2cncnc2)ccc1F.
What is the InChIKey of 3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)propyl]quinolin-4-amine?
The InChIKey is YSCXOFGYRWZOLU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18ClFN4/c1-2-20(28-22-16-5-3-4-6-21(16)27-12-18(22)23)17-9-14(7-8-19(17)24)15-10-25-13-26-11-15/h3-13,20H,2H2,1H3,(H,27,28)/t20-/m1/s1.
What are the key properties of 3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)propyl]quinolin-4-amine?
3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)propyl]quinolin-4-amine has a molecular weight of 392.87 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)propyl]quinolin-4-amine is sourced from PubChem (CID 126530980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).