2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid

C27H22ClF3N6O3 — CID 135286505

IUPAC2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ncc(-c3ccc4ncc(Cl)c(NC(c5ccccc5F)C(F)F)c4c3)cn2)CC1=O
InChIInChI=1S/C27H22ClF3N6O3/c28-19-12-32-21-6-5-15(9-18(21)24(19)35-25(26(30)31)17-3-1-2-4-20(17)29)16-10-33-27(34-11-16)37-8-7-36(14-23(39)40)22(38)13-37/h1-6,9-12,25-26H,7-8,13-14H2,(H,32,35)(H,39,40)
InChIKeyWRHURRJYOCPCCD-UHFFFAOYSA-N
MW570.96 g/mol
LogP4.64
Rot. Bonds8

About 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid

2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 135286505) has the molecular formula C27H22ClF3N6O3 and a molecular weight of 570.96 g/mol. Its IUPAC name is 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid
PubChem CID135286505
Molecular FormulaC27H22ClF3N6O3
Molecular Weight570.96 g/mol
Exact Mass570.14
IUPAC Name2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ncc(-c3ccc4ncc(Cl)c(NC(c5ccccc5F)C(F)F)c4c3)cn2)CC1=O
InChIInChI=1S/C27H22ClF3N6O3/c28-19-12-32-21-6-5-15(9-18(21)24(19)35-25(26(30)31)17-3-1-2-4-20(17)29)16-10-33-27(34-11-16)37-8-7-36(14-23(39)40)22(38)13-37/h1-6,9-12,25-26H,7-8,13-14H2,(H,32,35)(H,39,40)
InChIKeyWRHURRJYOCPCCD-UHFFFAOYSA-N
XLogP4.64
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.96
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]acetic acid
CID 155375823
[4-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]methanol
CID 126530973
[[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate
CID 135286490
3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine
CID 126532375
4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one
CID 126531098
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
[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol
CID 126531981
3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol
CID 126531121
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-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 140893370
2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
CID 140893322
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid (CID 135286505) is 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2ncc(-c3ccc4ncc(Cl)c(NC(c5ccccc5F)C(F)F)c4c3)cn2)CC1=O.
What is the InChIKey of 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is WRHURRJYOCPCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O3/c28-19-12-32-21-6-5-15(9-18(21)24(19)35-25(26(30)31)17-3-1-2-4-20(17)29)16-10-33-27(34-11-16)37-8-7-36(14-23(39)40)22(38)13-37/h1-6,9-12,25-26H,7-8,13-14H2,(H,32,35)(H,39,40).
What are the key properties of 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid?
2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 570.96 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 135286505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).