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

C41H34N8O2 — CID 146307037

IUPAC3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-ethenylphenyl)methyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESC=Cc1ccccc1Cc1nc2c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)nc(-c3cccc(C#N)c3)c(-c3ccncn3)n2n1
InChIInChI=1S/C41H34N8O2/c1-4-31-9-5-6-10-32(31)23-37-45-41-40(48(25-28-12-16-34(50-2)17-13-28)26-29-14-18-35(51-3)19-15-29)46-38(33-11-7-8-30(22-33)24-42)39(49(41)47-37)36-20-21-43-27-44-36/h4-22,27H,1,23,25-26H2,2-3H3
InChIKeyBMQMPWDSYPHRKB-UHFFFAOYSA-N
MW670.78 g/mol
LogP7.58
Rot. Bonds12

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

3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-ethenylphenyl)methyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 146307037) has the molecular formula C41H34N8O2 and a molecular weight of 670.78 g/mol. Its IUPAC name is 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-ethenylphenyl)methyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-ethenylphenyl)methyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID146307037
Molecular FormulaC41H34N8O2
Molecular Weight670.78 g/mol
Exact Mass670.28
IUPAC Name3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-ethenylphenyl)methyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESC=Cc1ccccc1Cc1nc2c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)nc(-c3cccc(C#N)c3)c(-c3ccncn3)n2n1
InChIInChI=1S/C41H34N8O2/c1-4-31-9-5-6-10-32(31)23-37-45-41-40(48(25-28-12-16-34(50-2)17-13-28)26-29-14-18-35(51-3)19-15-29)46-38(33-11-7-8-30(22-33)24-42)39(49(41)47-37)36-20-21-43-27-44-36/h4-22,27H,1,23,25-26H2,2-3H3
InChIKeyBMQMPWDSYPHRKB-UHFFFAOYSA-N
XLogP7.58
TPSA114.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.78
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-ethenylphenyl)methyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-ethenylphenyl)methyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-ethenylphenyl)methyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (CID 146307037) is 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-ethenylphenyl)methyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-ethenylphenyl)methyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-ethenylphenyl)methyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is C=Cc1ccccc1Cc1nc2c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)nc(-c3cccc(C#N)c3)c(-c3ccncn3)n2n1.
What is the InChIKey of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-ethenylphenyl)methyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is BMQMPWDSYPHRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N8O2/c1-4-31-9-5-6-10-32(31)23-37-45-41-40(48(25-28-12-16-34(50-2)17-13-28)26-29-14-18-35(51-3)19-15-29)46-38(33-11-7-8-30(22-33)24-42)39(49(41)47-37)36-20-21-43-27-44-36/h4-22,27H,1,23,25-26H2,2-3H3.
What are the key properties of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-ethenylphenyl)methyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-ethenylphenyl)methyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 670.78 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-ethenylphenyl)methyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 146307037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).