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

C21H35Cl2N11O — CID 140526291

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
SMILESCl.N/C(=N\CCCCN1CCN(CCCCc2ncc[nH]2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C21H34ClN11O.ClH/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);1H
InChIKeyYKVQWNVUNQDRFP-UHFFFAOYSA-N
MW528.49 g/mol
LogP0.90
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;hydrochloride

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride (PubChem CID 140526291) has the molecular formula C21H35Cl2N11O and a molecular weight of 528.49 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;hydrochloride.

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;hydrochloride
PubChem CID140526291
Molecular FormulaC21H35Cl2N11O
Molecular Weight528.49 g/mol
Exact Mass527.24
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
SMILESCl.N/C(=N\CCCCN1CCN(CCCCc2ncc[nH]2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C21H34ClN11O.ClH/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);1H
InChIKeyYKVQWNVUNQDRFP-UHFFFAOYSA-N
XLogP0.90
TPSA180.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.49
LogP ≤ 50.90
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;hydrochloride?
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;hydrochloride (CID 140526291) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is YKVQWNVUNQDRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN11O.ClH/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);1H.
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;hydrochloride?
3,5-diamino-6-chloro-N-[N'-[4-[4-[4-(1H-imidazol-2-yl)butyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride has a molecular weight of 528.49 g/mol, XLogP of 0.90, 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;hydrochloride is sourced from PubChem (CID 140526291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).