3,5-diamino-N-[amino(pyrazol-1-yl)methylidene]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;phenylmethanamine

C29H32Cl2N16O2 — CID 159372249

IUPAC3,5-diamino-N-[amino(pyrazol-1-yl)methylidene]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;phenylmethanamine
SMILESN/C(=N\C(=O)c1nc(Cl)c(N)nc1N)n1cccn1.N/C(=N\Cc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N.NCc1ccccc1
InChIInChI=1S/C13H14ClN7O.C9H9ClN8O.C7H9N/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7;10-5-7(12)16-6(11)4(15-5)8(19)17-9(13)18-3-1-2-14-18;8-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22);1-3H,(H4,11,12,16)(H2,13,17,19);1-5H,6,8H2
InChIKeyLJWSSLFDVSFIII-UHFFFAOYSA-N
MW707.59 g/mol
LogP1.18
Rot. Bonds5

About 3,5-diamino-N-[amino(pyrazol-1-yl)methylidene]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;phenylmethanamine

3,5-diamino-N-[amino(pyrazol-1-yl)methylidene]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;phenylmethanamine (PubChem CID 159372249) has the molecular formula C29H32Cl2N16O2 and a molecular weight of 707.59 g/mol. Its IUPAC name is 3,5-diamino-N-[amino(pyrazol-1-yl)methylidene]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;phenylmethanamine.

Molecular Properties

Compound Name3,5-diamino-N-[amino(pyrazol-1-yl)methylidene]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;phenylmethanamine
PubChem CID159372249
Molecular FormulaC29H32Cl2N16O2
Molecular Weight707.59 g/mol
Exact Mass706.23
IUPAC Name3,5-diamino-N-[amino(pyrazol-1-yl)methylidene]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;phenylmethanamine
SMILESN/C(=N\C(=O)c1nc(Cl)c(N)nc1N)n1cccn1.N/C(=N\Cc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N.NCc1ccccc1
InChIInChI=1S/C13H14ClN7O.C9H9ClN8O.C7H9N/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7;10-5-7(12)16-6(11)4(15-5)8(19)17-9(13)18-3-1-2-14-18;8-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22);1-3H,(H4,11,12,16)(H2,13,17,19);1-5H,6,8H2
InChIKeyLJWSSLFDVSFIII-UHFFFAOYSA-N
XLogP1.18
TPSA322.41 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.59
LogP ≤ 51.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3,5-diamino-N-[amino(pyrazol-1-yl)methylidene]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;phenylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[amino(pyrazol-1-yl)methylidene]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;phenylmethanamine?
The IUPAC name of 3,5-diamino-N-[amino(pyrazol-1-yl)methylidene]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;phenylmethanamine (CID 159372249) is 3,5-diamino-N-[amino(pyrazol-1-yl)methylidene]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;phenylmethanamine.
What is the SMILES notation for 3,5-diamino-N-[amino(pyrazol-1-yl)methylidene]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;phenylmethanamine?
The canonical SMILES for 3,5-diamino-N-[amino(pyrazol-1-yl)methylidene]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;phenylmethanamine is N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)n1cccn1.N/C(=N\Cc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N.NCc1ccccc1.
What is the InChIKey of 3,5-diamino-N-[amino(pyrazol-1-yl)methylidene]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;phenylmethanamine?
The InChIKey is LJWSSLFDVSFIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN7O.C9H9ClN8O.C7H9N/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7;10-5-7(12)16-6(11)4(15-5)8(19)17-9(13)18-3-1-2-14-18;8-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22);1-3H,(H4,11,12,16)(H2,13,17,19);1-5H,6,8H2.
What are the key properties of 3,5-diamino-N-[amino(pyrazol-1-yl)methylidene]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;phenylmethanamine?
3,5-diamino-N-[amino(pyrazol-1-yl)methylidene]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;phenylmethanamine has a molecular weight of 707.59 g/mol, XLogP of 1.18, 5 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[amino(pyrazol-1-yl)methylidene]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;phenylmethanamine is sourced from PubChem (CID 159372249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).