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

C39H33N9O3 — CID 146307303

IUPAC3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-methyl-2-pyridinyl)methoxy]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3)c(-c3ccncn3)n3nc(OCc4ncccc4C)nc23)cc1
InChIInChI=1S/C39H33N9O3/c1-26-6-5-18-42-34(26)24-51-39-45-38-37(47(22-27-9-13-31(49-2)14-10-27)23-28-11-15-32(50-3)16-12-28)44-35(30-8-4-7-29(20-30)21-40)36(48(38)46-39)33-17-19-41-25-43-33/h4-20,25H,22-24H2,1-3H3
InChIKeyIUPRYGXXNWLWII-UHFFFAOYSA-N
MW675.75 g/mol
LogP6.63
Rot. Bonds12

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

3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-methyl-2-pyridinyl)methoxy]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 146307303) has the molecular formula C39H33N9O3 and a molecular weight of 675.75 g/mol. Its IUPAC name is 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-methyl-2-pyridinyl)methoxy]-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-[(3-methyl-2-pyridinyl)methoxy]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID146307303
Molecular FormulaC39H33N9O3
Molecular Weight675.75 g/mol
Exact Mass675.27
IUPAC Name3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-methyl-2-pyridinyl)methoxy]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3)c(-c3ccncn3)n3nc(OCc4ncccc4C)nc23)cc1
InChIInChI=1S/C39H33N9O3/c1-26-6-5-18-42-34(26)24-51-39-45-38-37(47(22-27-9-13-31(49-2)14-10-27)23-28-11-15-32(50-3)16-12-28)44-35(30-8-4-7-29(20-30)21-40)36(48(38)46-39)33-17-19-41-25-43-33/h4-20,25H,22-24H2,1-3H3
InChIKeyIUPRYGXXNWLWII-UHFFFAOYSA-N
XLogP6.63
TPSA136.47 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.75
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Related Compounds

3-[4-amino-2-(pyridin-2-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 146307207
3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 146307029
3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 146307060
2-[4-[(3-methyl-2-pyridinyl)methoxy]phenyl]acetonitrile
CID 112650342
3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid
CID 82320394
3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile
CID 169006656
8-[ethyl-[(4-methoxyphenyl)methyl]amino]-6-methylimidazo[1,2-b]pyridazine-3-carbonitrile
CID 70959519
3-(3-methoxyphenyl)benzonitrile
CID 4189594
7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155777682
3-[2-[(6-ethyl-2-pyridinyl)amino]-5-pyrimidin-4-yl-1,3-thiazol-4-yl]benzonitrile
CID 11176584
7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine
CID 157021961
3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile
CID 167877413

Frequently Asked Questions

What is the IUPAC name of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-methyl-2-pyridinyl)methoxy]-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-[(3-methyl-2-pyridinyl)methoxy]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (CID 146307303) is 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-methyl-2-pyridinyl)methoxy]-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-[(3-methyl-2-pyridinyl)methoxy]-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-[(3-methyl-2-pyridinyl)methoxy]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3)c(-c3ccncn3)n3nc(OCc4ncccc4C)nc23)cc1.
What is the InChIKey of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-methyl-2-pyridinyl)methoxy]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is IUPRYGXXNWLWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N9O3/c1-26-6-5-18-42-34(26)24-51-39-45-38-37(47(22-27-9-13-31(49-2)14-10-27)23-28-11-15-32(50-3)16-12-28)44-35(30-8-4-7-29(20-30)21-40)36(48(38)46-39)33-17-19-41-25-43-33/h4-20,25H,22-24H2,1-3H3.
What are the key properties of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-methyl-2-pyridinyl)methoxy]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-methyl-2-pyridinyl)methoxy]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 675.75 g/mol, XLogP of 6.63, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-methyl-2-pyridinyl)methoxy]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 146307303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).