2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid

C20H16BrN5O3 — CID 141216292

IUPAC2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid
SMILESCn1cc(-c2cc(Nc3ncc4cc(Br)ccc4n3)cc(OCC(=O)O)c2)cn1
InChIInChI=1S/C20H16BrN5O3/c1-26-10-14(9-23-26)12-5-16(7-17(6-12)29-11-19(27)28)24-20-22-8-13-4-15(21)2-3-18(13)25-20/h2-10H,11H2,1H3,(H,27,28)(H,22,24,25)
InChIKeyXSNOUBAMNBARDT-UHFFFAOYSA-N
MW454.28 g/mol
LogP4.00
Rot. Bonds6

About 2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid

2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid (PubChem CID 141216292) has the molecular formula C20H16BrN5O3 and a molecular weight of 454.28 g/mol. Its IUPAC name is 2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid
PubChem CID141216292
Molecular FormulaC20H16BrN5O3
Molecular Weight454.28 g/mol
Exact Mass453.04
IUPAC Name2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid
SMILESCn1cc(-c2cc(Nc3ncc4cc(Br)ccc4n3)cc(OCC(=O)O)c2)cn1
InChIInChI=1S/C20H16BrN5O3/c1-26-10-14(9-23-26)12-5-16(7-17(6-12)29-11-19(27)28)24-20-22-8-13-4-15(21)2-3-18(13)25-20/h2-10H,11H2,1H3,(H,27,28)(H,22,24,25)
InChIKeyXSNOUBAMNBARDT-UHFFFAOYSA-N
XLogP4.00
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetic acid;2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile
CID 161496906
6-bromo-N-(1-methylpyrazol-4-yl)quinazolin-2-amine
CID 155777536
6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 143712472
[1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid
CID 87535942
2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium
CID 163615966
2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 143913303
2-[3-[(4R)-1,4-dimethyl-4,5-dihydroazepin-3-yl]-5-[(6-methylquinazolin-2-yl)amino]phenoxy]acetic acid
CID 70889719
tert-butyl N-[(2R)-1-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67081912
N-[3-[(2S)-2-aminopropoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine;6-bromo-2-chloroquinazoline;tert-butyl N-[(2S)-1-[3-amino-5-(1-methylpyrazol-4-yl)phenoxy]propan-2-yl]carbamate;bis(tert-butyl N-[(2S)-1-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]propan-2-yl]carbamate);bis(tert-butyl N-[(2S)-1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate);ethynyl(trimethyl)silane;methane;sulfane
CID 158083048
2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile
CID 59325656
6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
CID 59325523
6-chloro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine
CID 59325650

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid?
The IUPAC name of 2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid (CID 141216292) is 2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid is Cn1cc(-c2cc(Nc3ncc4cc(Br)ccc4n3)cc(OCC(=O)O)c2)cn1.
What is the InChIKey of 2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid?
The InChIKey is XSNOUBAMNBARDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O3/c1-26-10-14(9-23-26)12-5-16(7-17(6-12)29-11-19(27)28)24-20-22-8-13-4-15(21)2-3-18(13)25-20/h2-10H,11H2,1H3,(H,27,28)(H,22,24,25).
What are the key properties of 2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid?
2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid has a molecular weight of 454.28 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid is sourced from PubChem (CID 141216292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).