6-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-8-amine;(5-cyano-3-pyridinyl)boronic acid;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile

C75H67BBrN21O2 — CID 157158747

IUPAC6-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-8-amine;(5-cyano-3-pyridinyl)boronic acid;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile
SMILESC=C(C)c1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(C#N)c3)cn12.C=C(C)c1cnc2c(NCCc3c[nH]c4ccccc34)nc(Br)cn12.CC(C)c1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(C#N)c3)cn12.N#Cc1cncc(B(O)O)c1
InChIInChI=1S/C25H23N7.C25H21N7.C19H18BrN5.C6H5BN2O2/c2*1-16(2)23-14-30-25-24(28-8-7-18-13-29-21-6-4-3-5-20(18)21)31-22(15-32(23)25)19-9-17(10-26)11-27-12-19;1-12(2)16-10-23-19-18(24-17(20)11-25(16)19)21-8-7-13-9-22-15-6-4-3-5-14(13)15;8-2-5-1-6(7(10)11)4-9-3-5/h3-6,9,11-16,29H,7-8H2,1-2H3,(H,28,31);3-6,9,11-15,29H,1,7-8H2,2H3,(H,28,31);3-6,9-11,22H,1,7-8H2,2H3,(H,21,24);1,3-4,10-11H
InChIKeyAMCVUNXBNPHKOA-UHFFFAOYSA-N
MW1385.22 g/mol
LogP13.05
Rot. Bonds18

About 6-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-8-amine;(5-cyano-3-pyridinyl)boronic acid;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile

6-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-8-amine;(5-cyano-3-pyridinyl)boronic acid;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile (PubChem CID 157158747) has the molecular formula C75H67BBrN21O2 and a molecular weight of 1385.22 g/mol. Its IUPAC name is 6-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-8-amine;(5-cyano-3-pyridinyl)boronic acid;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-8-amine;(5-cyano-3-pyridinyl)boronic acid;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile
PubChem CID157158747
Molecular FormulaC75H67BBrN21O2
Molecular Weight1385.22 g/mol
Exact Mass1383.51
IUPAC Name6-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-8-amine;(5-cyano-3-pyridinyl)boronic acid;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile
SMILESC=C(C)c1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(C#N)c3)cn12.C=C(C)c1cnc2c(NCCc3c[nH]c4ccccc34)nc(Br)cn12.CC(C)c1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(C#N)c3)cn12.N#Cc1cncc(B(O)O)c1
InChIInChI=1S/C25H23N7.C25H21N7.C19H18BrN5.C6H5BN2O2/c2*1-16(2)23-14-30-25-24(28-8-7-18-13-29-21-6-4-3-5-20(18)21)31-22(15-32(23)25)19-9-17(10-26)11-27-12-19;1-12(2)16-10-23-19-18(24-17(20)11-25(16)19)21-8-7-13-9-22-15-6-4-3-5-14(13)15;8-2-5-1-6(7(10)11)4-9-3-5/h3-6,9,11-16,29H,7-8H2,1-2H3,(H,28,31);3-6,9,11-15,29H,1,7-8H2,2H3,(H,28,31);3-6,9-11,22H,1,7-8H2,2H3,(H,21,24);1,3-4,10-11H
InChIKeyAMCVUNXBNPHKOA-UHFFFAOYSA-N
XLogP13.05
TPSA324.53 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms100
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001385.22
LogP ≤ 513.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-8-amine;(5-cyano-3-pyridinyl)boronic acid;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-8-amine;(5-cyano-3-pyridinyl)boronic acid;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-8-amine;(5-cyano-3-pyridinyl)boronic acid;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile (CID 157158747) is 6-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-8-amine;(5-cyano-3-pyridinyl)boronic acid;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-8-amine;(5-cyano-3-pyridinyl)boronic acid;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-8-amine;(5-cyano-3-pyridinyl)boronic acid;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile is C=C(C)c1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(C#N)c3)cn12.C=C(C)c1cnc2c(NCCc3c[nH]c4ccccc34)nc(Br)cn12.CC(C)c1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(C#N)c3)cn12.N#Cc1cncc(B(O)O)c1.
What is the InChIKey of 6-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-8-amine;(5-cyano-3-pyridinyl)boronic acid;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile?
The InChIKey is AMCVUNXBNPHKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7.C25H21N7.C19H18BrN5.C6H5BN2O2/c2*1-16(2)23-14-30-25-24(28-8-7-18-13-29-21-6-4-3-5-20(18)21)31-22(15-32(23)25)19-9-17(10-26)11-27-12-19;1-12(2)16-10-23-19-18(24-17(20)11-25(16)19)21-8-7-13-9-22-15-6-4-3-5-14(13)15;8-2-5-1-6(7(10)11)4-9-3-5/h3-6,9,11-16,29H,7-8H2,1-2H3,(H,28,31);3-6,9,11-15,29H,1,7-8H2,2H3,(H,28,31);3-6,9-11,22H,1,7-8H2,2H3,(H,21,24);1,3-4,10-11H.
What are the key properties of 6-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-8-amine;(5-cyano-3-pyridinyl)boronic acid;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile?
6-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-8-amine;(5-cyano-3-pyridinyl)boronic acid;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile has a molecular weight of 1385.22 g/mol, XLogP of 13.05, 18 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-8-amine;(5-cyano-3-pyridinyl)boronic acid;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile;5-[8-[2-(1H-indol-3-yl)ethylamino]-3-prop-1-en-2-ylimidazo[1,2-a]pyrazin-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 157158747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).