3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine

C25H20ClFN6 — CID 126532685

IUPAC3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnn(C)c3)cc12)c1cc(-c2cncnc2)ccc1F
InChIInChI=1S/C25H20ClFN6/c1-15(20-7-16(3-5-23(20)27)18-9-28-14-29-10-18)32-25-21-8-17(19-11-31-33(2)13-19)4-6-24(21)30-12-22(25)26/h3-15H,1-2H3,(H,30,32)
InChIKeyBPZSVOLXTMVDPR-UHFFFAOYSA-N
MW458.93 g/mol
LogP6.06
Rot. Bonds5

About 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine

3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine (PubChem CID 126532685) has the molecular formula C25H20ClFN6 and a molecular weight of 458.93 g/mol. Its IUPAC name is 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine.

Molecular Properties

Compound Name3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine
PubChem CID126532685
Molecular FormulaC25H20ClFN6
Molecular Weight458.93 g/mol
Exact Mass458.14
IUPAC Name3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnn(C)c3)cc12)c1cc(-c2cncnc2)ccc1F
InChIInChI=1S/C25H20ClFN6/c1-15(20-7-16(3-5-23(20)27)18-9-28-14-29-10-18)32-25-21-8-17(19-11-31-33(2)13-19)4-6-24(21)30-12-22(25)26/h3-15H,1-2H3,(H,30,32)
InChIKeyBPZSVOLXTMVDPR-UHFFFAOYSA-N
XLogP6.06
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.93
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine 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
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-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol
CID 126531760
3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)propyl]quinolin-4-amine
CID 126530980
3-chloro-N-[1-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]ethyl]quinolin-4-amine
CID 126531374
3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine
CID 126532375
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
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine?
The IUPAC name of 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine (CID 126532685) is 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine.
What is the SMILES notation for 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine?
The canonical SMILES for 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine is CC(Nc1c(Cl)cnc2ccc(-c3cnn(C)c3)cc12)c1cc(-c2cncnc2)ccc1F.
What is the InChIKey of 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine?
The InChIKey is BPZSVOLXTMVDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6/c1-15(20-7-16(3-5-23(20)27)18-9-28-14-29-10-18)32-25-21-8-17(19-11-31-33(2)13-19)4-6-24(21)30-12-22(25)26/h3-15H,1-2H3,(H,30,32).
What are the key properties of 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine?
3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine has a molecular weight of 458.93 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]-6-(1-methylpyrazol-4-yl)quinolin-4-amine is sourced from PubChem (CID 126532685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).