(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide

C24H26N8O — CID 171090061

IUPAC(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide
SMILESCc1ccc2nc(C/N=C/C(=C\N)C(=O)NCc3c(C)cc4c(N)nccc4c3C)nn2c1
InChIInChI=1S/C24H26N8O/c1-14-4-5-22-30-21(31-32(22)13-14)12-27-10-17(9-25)24(33)29-11-20-15(2)8-19-18(16(20)3)6-7-28-23(19)26/h4-10,13H,11-12,25H2,1-3H3,(H2,26,28)(H,29,33)/b17-9+,27-10+
InChIKeyDLOJBWILLJPXOU-NQHAPVDYSA-N
MW442.53 g/mol
LogP2.51
Rot. Bonds6

About (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide

(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide (PubChem CID 171090061) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide
PubChem CID171090061
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide
SMILESCc1ccc2nc(C/N=C/C(=C\N)C(=O)NCc3c(C)cc4c(N)nccc4c3C)nn2c1
InChIInChI=1S/C24H26N8O/c1-14-4-5-22-30-21(31-32(22)13-14)12-27-10-17(9-25)24(33)29-11-20-15(2)8-19-18(16(20)3)6-7-28-23(19)26/h4-10,13H,11-12,25H2,1-3H3,(H2,26,28)(H,29,33)/b17-9+,27-10+
InChIKeyDLOJBWILLJPXOU-NQHAPVDYSA-N
XLogP2.51
TPSA136.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide?
The IUPAC name of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide (CID 171090061) is (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide?
The canonical SMILES for (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide is Cc1ccc2nc(C/N=C/C(=C\N)C(=O)NCc3c(C)cc4c(N)nccc4c3C)nn2c1.
What is the InChIKey of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide?
The InChIKey is DLOJBWILLJPXOU-NQHAPVDYSA-N. The full InChI is InChI=1S/C24H26N8O/c1-14-4-5-22-30-21(31-32(22)13-14)12-27-10-17(9-25)24(33)29-11-20-15(2)8-19-18(16(20)3)6-7-28-23(19)26/h4-10,13H,11-12,25H2,1-3H3,(H2,26,28)(H,29,33)/b17-9+,27-10+.
What are the key properties of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide?
(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide has a molecular weight of 442.53 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyliminomethyl]prop-2-enamide is sourced from PubChem (CID 171090061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).