3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile

C21H21Br2N5O2 — CID 123381536

IUPAC3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile
SMILESCc1ccc(COCc2nn(C)c(C#N)c2Br)c(C(C)Oc2cc(Br)cnc2N)c1
InChIInChI=1S/C21H21Br2N5O2/c1-12-4-5-14(10-29-11-17-20(23)18(8-24)28(3)27-17)16(6-12)13(2)30-19-7-15(22)9-26-21(19)25/h4-7,9,13H,10-11H2,1-3H3,(H2,25,26)
InChIKeyPMDSWXVDVZORPT-UHFFFAOYSA-N
MW535.24 g/mol
LogP4.96
Rot. Bonds7

About 3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile

3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile (PubChem CID 123381536) has the molecular formula C21H21Br2N5O2 and a molecular weight of 535.24 g/mol. Its IUPAC name is 3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile
PubChem CID123381536
Molecular FormulaC21H21Br2N5O2
Molecular Weight535.24 g/mol
Exact Mass533.01
IUPAC Name3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile
SMILESCc1ccc(COCc2nn(C)c(C#N)c2Br)c(C(C)Oc2cc(Br)cnc2N)c1
InChIInChI=1S/C21H21Br2N5O2/c1-12-4-5-14(10-29-11-17-20(23)18(8-24)28(3)27-17)16(6-12)13(2)30-19-7-15(22)9-26-21(19)25/h4-7,9,13H,10-11H2,1-3H3,(H2,25,26)
InChIKeyPMDSWXVDVZORPT-UHFFFAOYSA-N
XLogP4.96
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.24
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-amino-5-[1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-5-(methylideneamino)pyrazole-3-carbonitrile
CID 144822780
5-bromo-3-[1-(2-methylphenyl)ethoxy]pyridin-2-amine
CID 123369518
S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate
CID 157326571
4-[6-amino-5-[1-[5-fluoro-2-[3-(methylamino)propyl]phenyl]ethoxy]-3-pyridinyl]-3-ethyl-1-methylpyrazole-5-carbonitrile
CID 123701190
5-bromo-3-[1-(2-methoxyphenyl)ethoxy]pyridin-2-amine
CID 170429337
1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile
CID 175401159
5-bromo-3-[(1R)-1-(2-chlorophenyl)ethoxy]pyridin-2-amine
CID 164858696
4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile
CID 118003153
5-bromo-3-[(1S)-1-(2-chloro-5-fluorophenyl)ethoxy]pyridin-2-amine
CID 129395748
5-bromo-3-[(1R)-1-(2-chloro-5-fluorophenyl)ethoxy]pyridin-2-amine
CID 129395746
5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile
CID 178128933
5-bromo-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethoxy]pyridin-2-amine
CID 164859055

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile?
The IUPAC name of 3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile (CID 123381536) is 3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile?
The canonical SMILES for 3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile is Cc1ccc(COCc2nn(C)c(C#N)c2Br)c(C(C)Oc2cc(Br)cnc2N)c1.
What is the InChIKey of 3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile?
The InChIKey is PMDSWXVDVZORPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2N5O2/c1-12-4-5-14(10-29-11-17-20(23)18(8-24)28(3)27-17)16(6-12)13(2)30-19-7-15(22)9-26-21(19)25/h4-7,9,13H,10-11H2,1-3H3,(H2,25,26).
What are the key properties of 3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile?
3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile has a molecular weight of 535.24 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-methylphenyl]methoxymethyl]-4-bromo-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 123381536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).