8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

C23H21ClN6 — CID 155549061

IUPAC8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCc1nnc2n1-c1ccc(-c3ccnc(N)c3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C23H21ClN6/c1-14-28-29-23-9-7-20(27-18-5-3-17(24)4-6-18)19-12-15(2-8-21(19)30(14)23)16-10-11-26-22(25)13-16/h2-6,8,10-13,20,27H,7,9H2,1H3,(H2,25,26)
InChIKeyJHEHEHMVVAHSTL-UHFFFAOYSA-N
MW416.92 g/mol
LogP4.97
Rot. Bonds3

About 8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (PubChem CID 155549061) has the molecular formula C23H21ClN6 and a molecular weight of 416.92 g/mol. Its IUPAC name is 8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.

Molecular Properties

Compound Name8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
PubChem CID155549061
Molecular FormulaC23H21ClN6
Molecular Weight416.92 g/mol
Exact Mass416.15
IUPAC Name8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCc1nnc2n1-c1ccc(-c3ccnc(N)c3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C23H21ClN6/c1-14-28-29-23-9-7-20(27-18-5-3-17(24)4-6-18)19-12-15(2-8-21(19)30(14)23)16-10-11-26-22(25)13-16/h2-6,8,10-13,20,27H,7,9H2,1H3,(H2,25,26)
InChIKeyJHEHEHMVVAHSTL-UHFFFAOYSA-N
XLogP4.97
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine with MolForge

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Related Compounds

PF-184563
CID 11237434
5-[(4s)-6-(4-Chlorophenyl)-1,4-Dimethyl-5,6-Dihydro-4h-[1,2,4]triazolo[4,3-A][1,5]benzodiazepin-8-Yl]pyridin-2-Amine
CID 71003537
5-[(4r)-6-(4-Chlorophenyl)-1,4-Dimethyl-5,6-Dihydro-4h-[1,2,4]triazolo[4,3-A][1,5]benzodiazepin-8-Yl]pyridin-2-Amine
CID 71466419
(6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 139035062
8-Chloro-1-(3,4,5,6-tetrahydro-2h-[1,2']bipyridinyl-4-yl)-5,6-dihydro4h-2,3,5,10b-tetraaza-benzo[e]azulene
CID 11326488
N-(4-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 56935642
9-Chloro-7-(4-cyclopropyl-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
CID 66576852
5-[6-(4-Chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
CID 70675736
(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(6-methyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 71466420
4-(2,4,5,13,15-Pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)aniline
CID 136163929
8-(6-amino-3-pyridinyl)-1-methyl-N-naphthalen-1-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155559875
8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 162660856

Frequently Asked Questions

What is the IUPAC name of 8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The IUPAC name of 8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (CID 155549061) is 8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.
What is the SMILES notation for 8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The canonical SMILES for 8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is Cc1nnc2n1-c1ccc(-c3ccnc(N)c3)cc1C(Nc1ccc(Cl)cc1)CC2.
What is the InChIKey of 8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The InChIKey is JHEHEHMVVAHSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6/c1-14-28-29-23-9-7-20(27-18-5-3-17(24)4-6-18)19-12-15(2-8-21(19)30(14)23)16-10-11-26-22(25)13-16/h2-6,8,10-13,20,27H,7,9H2,1H3,(H2,25,26).
What are the key properties of 8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine has a molecular weight of 416.92 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is sourced from PubChem (CID 155549061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).