2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C27H27ClF2N4O3 — CID 126530769

IUPAC2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1nc2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2c(NC(C)c2cc(OCCO)ccc2F)c1Cl
InChIInChI=1S/C27H27ClF2N4O3/c1-14(18-9-17(37-8-7-35)5-6-21(18)29)34-25-20-10-19(16-12-31-26(32-13-16)27(3,4)36)22(30)11-23(20)33-15(2)24(25)28/h5-6,9-14,35-36H,7-8H2,1-4H3,(H,33,34)
InChIKeyBOJFBAMNPHAQIN-UHFFFAOYSA-N
MW528.99 g/mol
LogP5.70
Rot. Bonds8

About 2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 126530769) has the molecular formula C27H27ClF2N4O3 and a molecular weight of 528.99 g/mol. Its IUPAC name is 2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID126530769
Molecular FormulaC27H27ClF2N4O3
Molecular Weight528.99 g/mol
Exact Mass528.17
IUPAC Name2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1nc2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2c(NC(C)c2cc(OCCO)ccc2F)c1Cl
InChIInChI=1S/C27H27ClF2N4O3/c1-14(18-9-17(37-8-7-35)5-6-21(18)29)34-25-20-10-19(16-12-31-26(32-13-16)27(3,4)36)22(30)11-23(20)33-15(2)24(25)28/h5-6,9-14,35-36H,7-8H2,1-4H3,(H,33,34)
InChIKeyBOJFBAMNPHAQIN-UHFFFAOYSA-N
XLogP5.70
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.99
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
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-(2-methylphenyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531528
[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
1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol
CID 126531141
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
3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine
CID 170438109
3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine
CID 170445553
3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 126531402
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 126530769) is 2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is Cc1nc2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2c(NC(C)c2cc(OCCO)ccc2F)c1Cl.
What is the InChIKey of 2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is BOJFBAMNPHAQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N4O3/c1-14(18-9-17(37-8-7-35)5-6-21(18)29)34-25-20-10-19(16-12-31-26(32-13-16)27(3,4)36)22(30)11-23(20)33-15(2)24(25)28/h5-6,9-14,35-36H,7-8H2,1-4H3,(H,33,34).
What are the key properties of 2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 528.99 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 126530769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).