3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C17H30ClN11O2 — CID 11641079

IUPAC3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNCCNC(=O)N1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C17H30ClN11O2/c18-12-14(21)26-13(20)11(25-12)15(30)27-16(22)23-4-1-2-6-28-7-9-29(10-8-28)17(31)24-5-3-19/h1-10,19H2,(H,24,31)(H4,20,21,26)(H3,22,23,27,30)
InChIKeyYEWFEBLHVJVPPS-UHFFFAOYSA-N
MW455.96 g/mol
LogP-1.60
Rot. Bonds8

About 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 11641079) has the molecular formula C17H30ClN11O2 and a molecular weight of 455.96 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID11641079
Molecular FormulaC17H30ClN11O2
Molecular Weight455.96 g/mol
Exact Mass455.23
IUPAC Name3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNCCNC(=O)N1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C17H30ClN11O2/c18-12-14(21)26-13(20)11(25-12)15(30)27-16(22)23-4-1-2-6-28-7-9-29(10-8-28)17(31)24-5-3-19/h1-10,19H2,(H,24,31)(H4,20,21,26)(H3,22,23,27,30)
InChIKeyYEWFEBLHVJVPPS-UHFFFAOYSA-N
XLogP-1.60
TPSA206.90 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.96
LogP ≤ 5-1.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide 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-[N'-[4-[4-(2-aminoethylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 11641079) is 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is NCCNC(=O)N1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is YEWFEBLHVJVPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClN11O2/c18-12-14(21)26-13(20)11(25-12)15(30)27-16(22)23-4-1-2-6-28-7-9-29(10-8-28)17(31)24-5-3-19/h1-10,19H2,(H,24,31)(H4,20,21,26)(H3,22,23,27,30).
What are the key properties of 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 455.96 g/mol, XLogP of -1.60, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 11641079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).