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

C29H26ClFN6O3 — CID 126531805

IUPAC2-[4-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]pyrazol-1-yl]acetic acid
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(-c2cnn(CC(=O)O)c2)ccc1F
InChIInChI=1S/C29H26ClFN6O3/c1-16(21-8-18(4-6-24(21)31)20-12-35-37(14-20)15-26(38)39)36-27-22-9-17(5-7-25(22)32-13-23(27)30)19-10-33-28(34-11-19)29(2,3)40/h4-14,16,40H,15H2,1-3H3,(H,32,36)(H,38,39)
InChIKeyAGDVCTNMXYYCSK-UHFFFAOYSA-N
MW561.02 g/mol
LogP5.83
Rot. Bonds8

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

2-[4-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]pyrazol-1-yl]acetic acid (PubChem CID 126531805) has the molecular formula C29H26ClFN6O3 and a molecular weight of 561.02 g/mol. Its IUPAC name is 2-[4-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]pyrazol-1-yl]acetic acid
PubChem CID126531805
Molecular FormulaC29H26ClFN6O3
Molecular Weight561.02 g/mol
Exact Mass560.17
IUPAC Name2-[4-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]pyrazol-1-yl]acetic acid
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(-c2cnn(CC(=O)O)c2)ccc1F
InChIInChI=1S/C29H26ClFN6O3/c1-16(21-8-18(4-6-24(21)31)20-12-35-37(14-20)15-26(38)39)36-27-22-9-17(5-7-25(22)32-13-23(27)30)19-10-33-28(34-11-19)29(2,3)40/h4-14,16,40H,15H2,1-3H3,(H,32,36)(H,38,39)
InChIKeyAGDVCTNMXYYCSK-UHFFFAOYSA-N
XLogP5.83
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.02
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]pyrazol-1-yl]acetic acid with MolForge

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Related Compounds

2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol
CID 126531356
2-[5-[3-Chloro-4-(2,5-dimethylanilino)-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126530605
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
2-[5-[3-Chloro-4-[1-(3-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126530707
2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
CID 126530757
2-[5-[3-Chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531026
3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 126531179
2-[5-[3-Chloro-4-[[1-(2-fluorophenyl)-2-methylpropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531195
2-[5-[3-Chloro-4-[1-[2-(trifluoromethyl)phenyl]ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531253
2-[5-[3-Chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531326
2-[5-[3-Chloro-8-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531676
2-[5-[3,5-Dichloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531748

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]pyrazol-1-yl]acetic acid (CID 126531805) is 2-[4-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]pyrazol-1-yl]acetic acid is CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(-c2cnn(CC(=O)O)c2)ccc1F.
What is the InChIKey of 2-[4-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]pyrazol-1-yl]acetic acid?
The InChIKey is AGDVCTNMXYYCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN6O3/c1-16(21-8-18(4-6-24(21)31)20-12-35-37(14-20)15-26(38)39)36-27-22-9-17(5-7-25(22)32-13-23(27)30)19-10-33-28(34-11-19)29(2,3)40/h4-14,16,40H,15H2,1-3H3,(H,32,36)(H,38,39).
What are the key properties of 2-[4-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]pyrazol-1-yl]acetic acid?
2-[4-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]pyrazol-1-yl]acetic acid has a molecular weight of 561.02 g/mol, XLogP of 5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126531805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).