2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid

C27H27ClN4O4 — CID 126531450

IUPAC2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(NC(C)c2cccc(OCC(=O)O)c2)c1Cl
InChIInChI=1S/C27H27ClN4O4/c1-15(17-6-5-7-20(10-17)36-14-23(33)34)32-25-21-11-18(8-9-22(21)31-16(2)24(25)28)19-12-29-26(30-13-19)27(3,4)35/h5-13,15,35H,14H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyOEUPZAXRKHAILI-UHFFFAOYSA-N
MW506.99 g/mol
LogP5.52
Rot. Bonds8

About 2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid

2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid (PubChem CID 126531450) has the molecular formula C27H27ClN4O4 and a molecular weight of 506.99 g/mol. Its IUPAC name is 2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid
PubChem CID126531450
Molecular FormulaC27H27ClN4O4
Molecular Weight506.99 g/mol
Exact Mass506.17
IUPAC Name2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(NC(C)c2cccc(OCC(=O)O)c2)c1Cl
InChIInChI=1S/C27H27ClN4O4/c1-15(17-6-5-7-20(10-17)36-14-23(33)34)32-25-21-11-18(8-9-22(21)31-16(2)24(25)28)19-12-29-26(30-13-19)27(3,4)35/h5-13,15,35H,14H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyOEUPZAXRKHAILI-UHFFFAOYSA-N
XLogP5.52
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.99
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 135286522
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-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531091
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
2-[5-[3-chloro-4-[[(3E,5Z)-hepta-3,5-dien-3-yl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 145244444
1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol
CID 135286511
1-[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]-2-methylpentan-1-ol
CID 126532440
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
2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 145244491
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 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) is 2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid is Cc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(NC(C)c2cccc(OCC(=O)O)c2)c1Cl.
What is the InChIKey of 2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is OEUPZAXRKHAILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4/c1-15(17-6-5-7-20(10-17)36-14-23(33)34)32-25-21-11-18(8-9-22(21)31-16(2)24(25)28)19-12-29-26(30-13-19)27(3,4)35/h5-13,15,35H,14H2,1-4H3,(H,31,32)(H,33,34).
What are the key properties of 2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid?
2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 506.99 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 126531450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).