3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

C34H28BrN7O2 — CID 146307024

IUPAC3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3)c(Br)n3nc(Cc4ccccn4)nc23)cc1
InChIInChI=1S/C34H28BrN7O2/c1-43-28-13-9-23(10-14-28)21-41(22-24-11-15-29(44-2)16-12-24)33-34-38-30(19-27-8-3-4-17-37-27)40-42(34)32(35)31(39-33)26-7-5-6-25(18-26)20-36/h3-18H,19,21-22H2,1-2H3
InChIKeyIKFQVDJWHQDPBG-UHFFFAOYSA-N
MW646.55 g/mol
LogP6.64
Rot. Bonds10

About 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 146307024) has the molecular formula C34H28BrN7O2 and a molecular weight of 646.55 g/mol. Its IUPAC name is 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID146307024
Molecular FormulaC34H28BrN7O2
Molecular Weight646.55 g/mol
Exact Mass645.15
IUPAC Name3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3)c(Br)n3nc(Cc4ccccn4)nc23)cc1
InChIInChI=1S/C34H28BrN7O2/c1-43-28-13-9-23(10-14-28)21-41(22-24-11-15-29(44-2)16-12-24)33-34-38-30(19-27-8-3-4-17-37-27)40-42(34)32(35)31(39-33)26-7-5-6-25(18-26)20-36/h3-18H,19,21-22H2,1-2H3
InChIKeyIKFQVDJWHQDPBG-UHFFFAOYSA-N
XLogP6.64
TPSA101.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.55
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3,6-Bis(4-propan-2-yloxyphenyl)imidazo[1,2-b]pyridazine
CID 134179384
2-(3-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 25144373
3-(3,4-Dimethoxy-phenyl)-6-(3-pyridyl)imidazo [1,2-b]pyridazine
CID 90670245
2-(6-Methoxynaphthalen-1-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 127034761
2-(6-Ethoxynaphthalen-1-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 127034762
5-(4-Methoxyphenyl)-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
CID 162656796
6-(4-Methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 164617299
6-(4-Methoxyphenyl)-1,3-diphenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 164620142
6-(2-Methoxy-phenyl)-3-(3-pyridyl)imidazo [1,2-b]pyridazine
CID 126673085
5-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine
CID 68182256
US9884868, Example 242''
CID 122510577
US9884868, Example 263''
CID 122510592

Frequently Asked Questions

What is the IUPAC name of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (CID 146307024) is 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3)c(Br)n3nc(Cc4ccccn4)nc23)cc1.
What is the InChIKey of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is IKFQVDJWHQDPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28BrN7O2/c1-43-28-13-9-23(10-14-28)21-41(22-24-11-15-29(44-2)16-12-24)33-34-38-30(19-27-8-3-4-17-37-27)40-42(34)32(35)31(39-33)26-7-5-6-25(18-26)20-36/h3-18H,19,21-22H2,1-2H3.
What are the key properties of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 646.55 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 146307024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).