2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

C22H24N8O — CID 154539551

IUPAC2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILES[H]/N=C/c1c(NCCN2CCc3ccccc3CC2)nc(N)n2nc(-c3ccco3)nc12
InChIInChI=1S/C22H24N8O/c23-14-17-19(25-9-12-29-10-7-15-4-1-2-5-16(15)8-11-29)27-22(24)30-21(17)26-20(28-30)18-6-3-13-31-18/h1-6,13-14,23,25H,7-12H2,(H2,24,27)/b23-14+
InChIKeyFADVFQPLKUDONG-OEAKJJBVSA-N
MW416.49 g/mol
LogP2.48
Rot. Bonds6

About 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 154539551) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
PubChem CID154539551
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILES[H]/N=C/c1c(NCCN2CCc3ccccc3CC2)nc(N)n2nc(-c3ccco3)nc12
InChIInChI=1S/C22H24N8O/c23-14-17-19(25-9-12-29-10-7-15-4-1-2-5-16(15)8-11-29)27-22(24)30-21(17)26-20(28-30)18-6-3-13-31-18/h1-6,13-14,23,25H,7-12H2,(H2,24,27)/b23-14+
InChIKeyFADVFQPLKUDONG-OEAKJJBVSA-N
XLogP2.48
TPSA121.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The IUPAC name of 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 154539551) is 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.
What is the SMILES notation for 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The canonical SMILES for 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is [H]/N=C/c1c(NCCN2CCc3ccccc3CC2)nc(N)n2nc(-c3ccco3)nc12.
What is the InChIKey of 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The InChIKey is FADVFQPLKUDONG-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H24N8O/c23-14-17-19(25-9-12-29-10-7-15-4-1-2-5-16(15)8-11-29)27-22(24)30-21(17)26-20(28-30)18-6-3-13-31-18/h1-6,13-14,23,25H,7-12H2,(H2,24,27)/b23-14+.
What are the key properties of 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine has a molecular weight of 416.49 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-8-methanimidoyl-7-N-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is sourced from PubChem (CID 154539551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).