4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one

C27H24ClFN4O2 — CID 126531098

IUPAC4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(C4(O)CCC(=O)CC4)nc3)cc12)c1ccccc1F
InChIInChI=1S/C27H24ClFN4O2/c1-16(20-4-2-3-5-23(20)29)33-25-21-12-17(6-7-24(21)30-15-22(25)28)18-13-31-26(32-14-18)27(35)10-8-19(34)9-11-27/h2-7,12-16,35H,8-11H2,1H3,(H,30,33)
InChIKeyWDWDOFPIVDBDGM-UHFFFAOYSA-N
MW490.97 g/mol
LogP5.99
Rot. Bonds5

About 4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one

4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one (PubChem CID 126531098) has the molecular formula C27H24ClFN4O2 and a molecular weight of 490.97 g/mol. Its IUPAC name is 4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one.

Molecular Properties

Compound Name4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one
PubChem CID126531098
Molecular FormulaC27H24ClFN4O2
Molecular Weight490.97 g/mol
Exact Mass490.16
IUPAC Name4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(C4(O)CCC(=O)CC4)nc3)cc12)c1ccccc1F
InChIInChI=1S/C27H24ClFN4O2/c1-16(20-4-2-3-5-23(20)29)33-25-21-12-17(6-7-24(21)30-15-22(25)28)18-13-31-26(32-14-18)27(35)10-8-19(34)9-11-27/h2-7,12-16,35H,8-11H2,1H3,(H,30,33)
InChIKeyWDWDOFPIVDBDGM-UHFFFAOYSA-N
XLogP5.99
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine
CID 126532375
3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol
CID 126531121
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-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid
CID 126531644
[[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate
CID 135286490
[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol
CID 126531981
1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone
CID 126532093
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-[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
3-chloro-N-[(1R)-1-(2-fluoro-5-phenylphenyl)ethyl]quinolin-4-amine
CID 126532026
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one?
The IUPAC name of 4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one (CID 126531098) is 4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one.
What is the SMILES notation for 4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one?
The canonical SMILES for 4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one is CC(Nc1c(Cl)cnc2ccc(-c3cnc(C4(O)CCC(=O)CC4)nc3)cc12)c1ccccc1F.
What is the InChIKey of 4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one?
The InChIKey is WDWDOFPIVDBDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O2/c1-16(20-4-2-3-5-23(20)29)33-25-21-12-17(6-7-24(21)30-15-22(25)28)18-13-31-26(32-14-18)27(35)10-8-19(34)9-11-27/h2-7,12-16,35H,8-11H2,1H3,(H,30,33).
What are the key properties of 4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one?
4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one has a molecular weight of 490.97 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one is sourced from PubChem (CID 126531098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).