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

C40H31Br2N11O2 — CID 161496906

IUPAC2-[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
SMILESCn1cc(-c2cc(CC#N)cc(Nc3ncc4cc(Br)ccc4n3)c2)cn1.Cn1cc(-c2cc(CC(=O)O)cc(Nc3ncc4cc(Br)ccc4n3)c2)cn1
InChIInChI=1S/C20H15BrN6.C20H16BrN5O2/c1-27-12-16(11-24-27)14-6-13(4-5-22)7-18(9-14)25-20-23-10-15-8-17(21)2-3-19(15)26-20;1-26-11-15(10-23-26)13-4-12(6-19(27)28)5-17(8-13)24-20-22-9-14-7-16(21)2-3-18(14)25-20/h2-3,6-12H,4H2,1H3,(H,23,25,26);2-5,7-11H,6H2,1H3,(H,27,28)(H,22,24,25)
InChIKeyWGIHDACBJLPDJD-UHFFFAOYSA-N
MW857.57 g/mol
LogP8.77
Rot. Bonds9

About 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

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 (PubChem CID 161496906) has the molecular formula C40H31Br2N11O2 and a molecular weight of 857.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID161496906
Molecular FormulaC40H31Br2N11O2
Molecular Weight857.57 g/mol
Exact Mass855.10
IUPAC Name2-[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
SMILESCn1cc(-c2cc(CC#N)cc(Nc3ncc4cc(Br)ccc4n3)c2)cn1.Cn1cc(-c2cc(CC(=O)O)cc(Nc3ncc4cc(Br)ccc4n3)c2)cn1
InChIInChI=1S/C20H15BrN6.C20H16BrN5O2/c1-27-12-16(11-24-27)14-6-13(4-5-22)7-18(9-14)25-20-23-10-15-8-17(21)2-3-19(15)26-20;1-26-11-15(10-23-26)13-4-12(6-19(27)28)5-17(8-13)24-20-22-9-14-7-16(21)2-3-18(14)25-20/h2-3,6-12H,4H2,1H3,(H,23,25,26);2-5,7-11H,6H2,1H3,(H,27,28)(H,22,24,25)
InChIKeyWGIHDACBJLPDJD-UHFFFAOYSA-N
XLogP8.77
TPSA172.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.57
LogP ≤ 58.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid
CID 141216292
2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile
CID 59325656
6-bromo-N-(1-methylpyrazol-4-yl)quinazolin-2-amine
CID 155777536
6-chloro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine
CID 59325650
[1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid
CID 87535942
6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 59325665
4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one
CID 59325561
6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 59325706
6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 143712472
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
2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 143913303
2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium
CID 163615966

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(-c2cc(CC#N)cc(Nc3ncc4cc(Br)ccc4n3)c2)cn1.Cn1cc(-c2cc(CC(=O)O)cc(Nc3ncc4cc(Br)ccc4n3)c2)cn1.
What is the InChIKey of 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?
The InChIKey is WGIHDACBJLPDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN6.C20H16BrN5O2/c1-27-12-16(11-24-27)14-6-13(4-5-22)7-18(9-14)25-20-23-10-15-8-17(21)2-3-19(15)26-20;1-26-11-15(10-23-26)13-4-12(6-19(27)28)5-17(8-13)24-20-22-9-14-7-16(21)2-3-18(14)25-20/h2-3,6-12H,4H2,1H3,(H,23,25,26);2-5,7-11H,6H2,1H3,(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)phenyl]acetic acid;2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile?
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 has a molecular weight of 857.57 g/mol, XLogP of 8.77, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161496906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).