1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone

C26H24ClFN4O2 — CID 126532093

IUPAC1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(F)c(C(C)Nc2c(Cl)cnc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1
InChIInChI=1S/C26H24ClFN4O2/c1-14(19-9-16(15(2)33)5-7-22(19)28)32-24-20-10-17(6-8-23(20)29-13-21(24)27)18-11-30-25(31-12-18)26(3,4)34/h5-14,34H,1-4H3,(H,29,32)
InChIKeyZAFMYJDHAHWANL-UHFFFAOYSA-N
MW478.96 g/mol
LogP6.09
Rot. Bonds6

About 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone

1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone (PubChem CID 126532093) has the molecular formula C26H24ClFN4O2 and a molecular weight of 478.96 g/mol. Its IUPAC name is 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone
PubChem CID126532093
Molecular FormulaC26H24ClFN4O2
Molecular Weight478.96 g/mol
Exact Mass478.16
IUPAC Name1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(F)c(C(C)Nc2c(Cl)cnc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1
InChIInChI=1S/C26H24ClFN4O2/c1-14(19-9-16(15(2)33)5-7-22(19)28)32-24-20-10-17(6-8-23(20)29-13-21(24)27)18-11-30-25(31-12-18)26(3,4)34/h5-14,34H,1-4H3,(H,29,32)
InChIKeyZAFMYJDHAHWANL-UHFFFAOYSA-N
XLogP6.09
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid
CID 126531644
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
1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone
CID 126531856
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-[1-(2-chloro-5-fluoro-4-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531189
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-[[(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-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid
CID 126531535
2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 145244491
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
tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135296943

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone?
The IUPAC name of 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone (CID 126532093) is 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone.
What is the SMILES notation for 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone?
The canonical SMILES for 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone is CC(=O)c1ccc(F)c(C(C)Nc2c(Cl)cnc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1.
What is the InChIKey of 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone?
The InChIKey is ZAFMYJDHAHWANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O2/c1-14(19-9-16(15(2)33)5-7-22(19)28)32-24-20-10-17(6-8-23(20)29-13-21(24)27)18-11-30-25(31-12-18)26(3,4)34/h5-14,34H,1-4H3,(H,29,32).
What are the key properties of 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone?
1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone has a molecular weight of 478.96 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone is sourced from PubChem (CID 126532093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).