2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C25H21BrClF3N4O — CID 126531091

IUPAC2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(NC(c2cc(Br)ccc2F)C(F)F)c1Cl
InChIInChI=1S/C25H21BrClF3N4O/c1-12-20(27)21(34-22(23(29)30)16-9-15(26)5-6-18(16)28)17-8-13(4-7-19(17)33-12)14-10-31-24(32-11-14)25(2,3)35/h4-11,22-23,35H,1-3H3,(H,33,34)
InChIKeyUEDAMYZLNAOTBZ-UHFFFAOYSA-N
MW565.82 g/mol
LogP7.20
Rot. Bonds6

About 2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 126531091) has the molecular formula C25H21BrClF3N4O and a molecular weight of 565.82 g/mol. Its IUPAC name is 2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID126531091
Molecular FormulaC25H21BrClF3N4O
Molecular Weight565.82 g/mol
Exact Mass564.05
IUPAC Name2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(NC(c2cc(Br)ccc2F)C(F)F)c1Cl
InChIInChI=1S/C25H21BrClF3N4O/c1-12-20(27)21(34-22(23(29)30)16-9-15(26)5-6-18(16)28)17-8-13(4-7-19(17)33-12)14-10-31-24(32-11-14)25(2,3)35/h4-11,22-23,35H,1-3H3,(H,33,34)
InChIKeyUEDAMYZLNAOTBZ-UHFFFAOYSA-N
XLogP7.20
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.82
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 140893348
1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]imidazolidin-2-one
CID 135286508
2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 135286522
2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(2-methylphenyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531528
2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol
CID 126531233
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
[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid
CID 126532152
2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531526
1-[3-[(1R)-1-[[3-chloro-6-[2-(1-hydroxy-1-iodoethyl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1-iodoethane-1,2-diol
CID 126565947
2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane
CID 145244350
2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid
CID 126531450
3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 174215598

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 126531091) is 2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is Cc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(NC(c2cc(Br)ccc2F)C(F)F)c1Cl.
What is the InChIKey of 2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is UEDAMYZLNAOTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClF3N4O/c1-12-20(27)21(34-22(23(29)30)16-9-15(26)5-6-18(16)28)17-8-13(4-7-19(17)33-12)14-10-31-24(32-11-14)25(2,3)35/h4-11,22-23,35H,1-3H3,(H,33,34).
What are the key properties of 2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 565.82 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 126531091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).