4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile

C22H19N9 — CID 78076868

IUPAC4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile
SMILESCc1nnc2n1-c1cnc(-c3cnc(N)cn3)cc1N(c1ccc(C#N)cc1)CC2C
InChIInChI=1S/C22H19N9/c1-13-12-30(16-5-3-15(8-23)4-6-16)19-7-17(18-9-27-21(24)11-26-18)25-10-20(19)31-14(2)28-29-22(13)31/h3-7,9-11,13H,12H2,1-2H3,(H2,24,27)
InChIKeyXPEFHSMVSXAINA-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.14
Rot. Bonds2

About 4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile

4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile (PubChem CID 78076868) has the molecular formula C22H19N9 and a molecular weight of 409.46 g/mol. Its IUPAC name is 4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile
PubChem CID78076868
Molecular FormulaC22H19N9
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile
SMILESCc1nnc2n1-c1cnc(-c3cnc(N)cn3)cc1N(c1ccc(C#N)cc1)CC2C
InChIInChI=1S/C22H19N9/c1-13-12-30(16-5-3-15(8-23)4-6-16)19-7-17(18-9-27-21(24)11-26-18)25-10-20(19)31-14(2)28-29-22(13)31/h3-7,9-11,13H,12H2,1-2H3,(H2,24,27)
InChIKeyXPEFHSMVSXAINA-UHFFFAOYSA-N
XLogP3.14
TPSA122.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile with MolForge

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Related Compounds

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4-[1,4-dimethyl-8-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile
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5-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazin-2-amine
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8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
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2-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-5-methyl-1,3,4-oxadiazole
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1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
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1-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-4-hydroxybutan-1-one;2-[4-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;4-[(4R)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;4-[(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile
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4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile?
The IUPAC name of 4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile (CID 78076868) is 4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile.
What is the SMILES notation for 4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile?
The canonical SMILES for 4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile is Cc1nnc2n1-c1cnc(-c3cnc(N)cn3)cc1N(c1ccc(C#N)cc1)CC2C.
What is the InChIKey of 4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile?
The InChIKey is XPEFHSMVSXAINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N9/c1-13-12-30(16-5-3-15(8-23)4-6-16)19-7-17(18-9-27-21(24)11-26-18)25-10-20(19)31-14(2)28-29-22(13)31/h3-7,9-11,13H,12H2,1-2H3,(H2,24,27).
What are the key properties of 4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile?
4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile has a molecular weight of 409.46 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile is sourced from PubChem (CID 78076868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).