3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C21H33Cl2N11O — CID 89275730

IUPAC3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)N/C(=N/CCCCN2CCN(CCCCc3ncc[nH]3)CC2)NCl)nc1Cl
InChIInChI=1S/C21H33Cl2N11O/c22-17-19(25)30-18(24)16(29-17)20(35)31-21(32-23)28-6-2-4-10-34-13-11-33(12-14-34)9-3-1-5-15-26-7-8-27-15/h7-8H,1-6,9-14H2,(H,26,27)(H4,24,25,30)(H2,28,31,32,35)
InChIKeySZYLINDXFWTNAQ-UHFFFAOYSA-N
MW526.48 g/mol
LogP1.27
Rot. Bonds11

About 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 89275730) has the molecular formula C21H33Cl2N11O and a molecular weight of 526.48 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID89275730
Molecular FormulaC21H33Cl2N11O
Molecular Weight526.48 g/mol
Exact Mass525.22
IUPAC Name3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)N/C(=N/CCCCN2CCN(CCCCc3ncc[nH]3)CC2)NCl)nc1Cl
InChIInChI=1S/C21H33Cl2N11O/c22-17-19(25)30-18(24)16(29-17)20(35)31-21(32-23)28-6-2-4-10-34-13-11-33(12-14-34)9-3-1-5-15-26-7-8-27-15/h7-8H,1-6,9-14H2,(H,26,27)(H4,24,25,30)(H2,28,31,32,35)
InChIKeySZYLINDXFWTNAQ-UHFFFAOYSA-N
XLogP1.27
TPSA166.47 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.48
LogP ≤ 51.27
H-Bond Donors ≤ 55
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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 89275730) is 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)N/C(=N/CCCCN2CCN(CCCCc3ncc[nH]3)CC2)NCl)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is SZYLINDXFWTNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33Cl2N11O/c22-17-19(25)30-18(24)16(29-17)20(35)31-21(32-23)28-6-2-4-10-34-13-11-33(12-14-34)9-3-1-5-15-26-7-8-27-15/h7-8H,1-6,9-14H2,(H,26,27)(H4,24,25,30)(H2,28,31,32,35).
What are the key properties of 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 526.48 g/mol, XLogP of 1.27, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N-chloro-N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 89275730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).