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

C27H24N6 — CID 155559875

IUPAC8-(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
SMILESCc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1C(Nc1cccc3ccccc13)CC2
InChIInChI=1S/C27H24N6/c1-17-31-32-27-14-11-24(30-23-8-4-6-18-5-2-3-7-21(18)23)22-15-19(9-12-25(22)33(17)27)20-10-13-26(28)29-16-20/h2-10,12-13,15-16,24,30H,11,14H2,1H3,(H2,28,29)
InChIKeyXOPXNGCOLGVRQP-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.47
Rot. Bonds3

About 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

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 (PubChem CID 155559875) has the molecular formula C27H24N6 and a molecular weight of 432.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID155559875
Molecular FormulaC27H24N6
Molecular Weight432.53 g/mol
Exact Mass432.21
IUPAC Name8-(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
SMILESCc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1C(Nc1cccc3ccccc13)CC2
InChIInChI=1S/C27H24N6/c1-17-31-32-27-14-11-24(30-23-8-4-6-18-5-2-3-7-21(18)23)22-15-19(9-12-25(22)33(17)27)20-10-13-26(28)29-16-20/h2-10,12-13,15-16,24,30H,11,14H2,1H3,(H2,28,29)
InChIKeyXOPXNGCOLGVRQP-UHFFFAOYSA-N
XLogP5.47
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1C(Nc1cccc3ccccc13)CC2.
What is the InChIKey of 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?
The InChIKey is XOPXNGCOLGVRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6/c1-17-31-32-27-14-11-24(30-23-8-4-6-18-5-2-3-7-21(18)23)22-15-19(9-12-25(22)33(17)27)20-10-13-26(28)29-16-20/h2-10,12-13,15-16,24,30H,11,14H2,1H3,(H2,28,29).
What are the key properties of 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?
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 has a molecular weight of 432.53 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155559875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).