3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide

C27H27ClFN5O2 — CID 126530994

IUPAC3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(C(=O)N(C)C)ccc1F
InChIInChI=1S/C27H27ClFN5O2/c1-15(19-11-17(6-8-22(19)29)25(35)34(4)5)33-24-20-10-16(7-9-23(20)30-14-21(24)28)18-12-31-26(32-13-18)27(2,3)36/h6-15,36H,1-5H3,(H,30,33)
InChIKeyVJXUOEBGJLYWJS-UHFFFAOYSA-N
MW508.00 g/mol
LogP5.59
Rot. Bonds6

About 3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide

3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide (PubChem CID 126530994) has the molecular formula C27H27ClFN5O2 and a molecular weight of 508.00 g/mol. Its IUPAC name is 3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide
PubChem CID126530994
Molecular FormulaC27H27ClFN5O2
Molecular Weight508.00 g/mol
Exact Mass507.18
IUPAC Name3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(C(=O)N(C)C)ccc1F
InChIInChI=1S/C27H27ClFN5O2/c1-15(19-11-17(6-8-22(19)29)25(35)34(4)5)33-24-20-10-16(7-9-23(20)30-14-21(24)28)18-12-31-26(32-13-18)27(2,3)36/h6-15,36H,1-5H3,(H,30,33)
InChIKeyVJXUOEBGJLYWJS-UHFFFAOYSA-N
XLogP5.59
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[(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
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-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 3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 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) is 3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide is CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(C(=O)N(C)C)ccc1F.
What is the InChIKey of 3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide?
The InChIKey is VJXUOEBGJLYWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c1-15(19-11-17(6-8-22(19)29)25(35)34(4)5)33-24-20-10-16(7-9-23(20)30-14-21(24)28)18-12-31-26(32-13-18)27(2,3)36/h6-15,36H,1-5H3,(H,30,33).
What are the key properties of 3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide?
3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide has a molecular weight of 508.00 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 126530994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).