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

C21H19ClN8 — CID 70978622

IUPAC5-[(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
SMILESCc1nnc2n1-c1ccc(-c3cnc(N)cn3)cc1N(c1ccc(Cl)cn1)C[C@H]2C
InChIInChI=1S/C21H19ClN8/c1-12-11-29(20-6-4-15(22)8-26-20)18-7-14(16-9-25-19(23)10-24-16)3-5-17(18)30-13(2)27-28-21(12)30/h3-10,12H,11H2,1-2H3,(H2,23,25)/t12-/m1/s1
InChIKeyLVNBVTUQQHMAJX-GFCCVEGCSA-N
MW418.89 g/mol
LogP3.92
Rot. Bonds2

About 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

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 (PubChem CID 70978622) has the molecular formula C21H19ClN8 and a molecular weight of 418.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID70978622
Molecular FormulaC21H19ClN8
Molecular Weight418.89 g/mol
Exact Mass418.14
IUPAC Name5-[(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
SMILESCc1nnc2n1-c1ccc(-c3cnc(N)cn3)cc1N(c1ccc(Cl)cn1)C[C@H]2C
InChIInChI=1S/C21H19ClN8/c1-12-11-29(20-6-4-15(22)8-26-20)18-7-14(16-9-25-19(23)10-24-16)3-5-17(18)30-13(2)27-28-21(12)30/h3-10,12H,11H2,1-2H3,(H2,23,25)/t12-/m1/s1
InChIKeyLVNBVTUQQHMAJX-GFCCVEGCSA-N
XLogP3.92
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4R)-8-bromo-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979392
2-[4-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide
CID 71003592
(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979758
6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979761
(4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 130253977
(4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979282
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
CID 70979010
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
1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 130253905
(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
CID 159969587
[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone
CID 70979178
[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone
CID 70979061

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 70978622) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc2n1-c1ccc(-c3cnc(N)cn3)cc1N(c1ccc(Cl)cn1)C[C@H]2C.
What is the InChIKey of 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?
The InChIKey is LVNBVTUQQHMAJX-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19ClN8/c1-12-11-29(20-6-4-15(22)8-26-20)18-7-14(16-9-25-19(23)10-24-16)3-5-17(18)30-13(2)27-28-21(12)30/h3-10,12H,11H2,1-2H3,(H2,23,25)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 418.89 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70978622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).