3-amino-N-[N'-[4-[4-[(4Z)-4-amino-4-hydrazinylidenebutoxy]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide

C21H31N9O2 — CID 143008778

IUPAC3-amino-N-[N'-[4-[4-[(4Z)-4-amino-4-hydrazinylidenebutoxy]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide
SMILESCc1cnc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCC/C(N)=N/N)cc2)n1
InChIInChI=1S/C21H31N9O2/c1-14-13-27-19(23)18(28-14)20(31)29-21(24)26-11-3-2-5-15-7-9-16(10-8-15)32-12-4-6-17(22)30-25/h7-10,13H,2-6,11-12,25H2,1H3,(H2,22,30)(H2,23,27)(H3,24,26,29,31)
InChIKeyLOOPJIOAIVHLKJ-UHFFFAOYSA-N
MW441.54 g/mol
LogP0.82
Rot. Bonds11

About 3-amino-N-[N'-[4-[4-[(4Z)-4-amino-4-hydrazinylidenebutoxy]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide

3-amino-N-[N'-[4-[4-[(4Z)-4-amino-4-hydrazinylidenebutoxy]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide (PubChem CID 143008778) has the molecular formula C21H31N9O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 3-amino-N-[N'-[4-[4-[(4Z)-4-amino-4-hydrazinylidenebutoxy]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[N'-[4-[4-[(4Z)-4-amino-4-hydrazinylidenebutoxy]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide
PubChem CID143008778
Molecular FormulaC21H31N9O2
Molecular Weight441.54 g/mol
Exact Mass441.26
IUPAC Name3-amino-N-[N'-[4-[4-[(4Z)-4-amino-4-hydrazinylidenebutoxy]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide
SMILESCc1cnc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCC/C(N)=N/N)cc2)n1
InChIInChI=1S/C21H31N9O2/c1-14-13-27-19(23)18(28-14)20(31)29-21(24)26-11-3-2-5-15-7-9-16(10-8-15)32-12-4-6-17(22)30-25/h7-10,13H,2-6,11-12,25H2,1H3,(H2,22,30)(H2,23,27)(H3,24,26,29,31)
InChIKeyLOOPJIOAIVHLKJ-UHFFFAOYSA-N
XLogP0.82
TPSA192.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 59750586
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 142276304
propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-iodopyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate
CID 89288717
propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate
CID 89288719
3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(dimethylsulfamoyl)propoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 11627851
methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate
CID 11598404
3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11690777
3,5-diamino-6-methyl-N-[N'-[4-[4-[2-[[(2R,4R)-2-methyl-1,3-dioxan-4-yl]methylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 143046469
dimethyl 3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylamino]pentanedioate
CID 15940217
2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate
CID 25026945
(2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid
CID 24752893
2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate
CID 11584763

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[N'-[4-[4-[(4Z)-4-amino-4-hydrazinylidenebutoxy]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[N'-[4-[4-[(4Z)-4-amino-4-hydrazinylidenebutoxy]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide (CID 143008778) is 3-amino-N-[N'-[4-[4-[(4Z)-4-amino-4-hydrazinylidenebutoxy]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[N'-[4-[4-[(4Z)-4-amino-4-hydrazinylidenebutoxy]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[N'-[4-[4-[(4Z)-4-amino-4-hydrazinylidenebutoxy]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide is Cc1cnc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCC/C(N)=N/N)cc2)n1.
What is the InChIKey of 3-amino-N-[N'-[4-[4-[(4Z)-4-amino-4-hydrazinylidenebutoxy]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide?
The InChIKey is LOOPJIOAIVHLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N9O2/c1-14-13-27-19(23)18(28-14)20(31)29-21(24)26-11-3-2-5-15-7-9-16(10-8-15)32-12-4-6-17(22)30-25/h7-10,13H,2-6,11-12,25H2,1H3,(H2,22,30)(H2,23,27)(H3,24,26,29,31).
What are the key properties of 3-amino-N-[N'-[4-[4-[(4Z)-4-amino-4-hydrazinylidenebutoxy]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide?
3-amino-N-[N'-[4-[4-[(4Z)-4-amino-4-hydrazinylidenebutoxy]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 0.82, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[N'-[4-[4-[(4Z)-4-amino-4-hydrazinylidenebutoxy]phenyl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 143008778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).