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

C21H34ClN11O — CID 11612893

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCN1CCN(CCCCc2ncc[nH]2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C21H34ClN11O/c22-17-19(24)30-18(23)16(29-17)20(34)31-21(25)28-6-2-4-10-33-13-11-32(12-14-33)9-3-1-5-15-26-7-8-27-15/h7-8H,1-6,9-14H2,(H,26,27)(H4,23,24,30)(H3,25,28,31,34)
InChIKeyUWNWFURCPDDBSI-UHFFFAOYSA-N
MW492.03 g/mol
LogP0.48
Rot. Bonds11

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11612893) has the molecular formula C21H34ClN11O and a molecular weight of 492.03 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[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'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11612893
Molecular FormulaC21H34ClN11O
Molecular Weight492.03 g/mol
Exact Mass491.26
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCN1CCN(CCCCc2ncc[nH]2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C21H34ClN11O/c22-17-19(24)30-18(23)16(29-17)20(34)31-21(25)28-6-2-4-10-33-13-11-32(12-14-33)9-3-1-5-15-26-7-8-27-15/h7-8H,1-6,9-14H2,(H,26,27)(H4,23,24,30)(H3,25,28,31,34)
InChIKeyUWNWFURCPDDBSI-UHFFFAOYSA-N
XLogP0.48
TPSA180.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.03
LogP ≤ 50.48
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[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'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 11612893) is 3,5-diamino-6-chloro-N-[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'-[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'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCN1CCN(CCCCc2ncc[nH]2)CC1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is UWNWFURCPDDBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN11O/c22-17-19(24)30-18(23)16(29-17)20(34)31-21(25)28-6-2-4-10-33-13-11-32(12-14-33)9-3-1-5-15-26-7-8-27-15/h7-8H,1-6,9-14H2,(H,26,27)(H4,23,24,30)(H3,25,28,31,34).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 492.03 g/mol, XLogP of 0.48, 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'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11612893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).