3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C23H32ClN7O2 — CID 59750586

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC=C(C)CCCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C23H32ClN7O2/c1-15(2)7-4-6-14-33-17-11-9-16(10-12-17)8-3-5-13-28-23(27)31-22(32)18-20(25)30-21(26)19(24)29-18/h9-12H,1,3-8,13-14H2,2H3,(H4,25,26,30)(H3,27,28,31,32)
InChIKeyKZWPSKZHMLIQQX-UHFFFAOYSA-N
MW474.01 g/mol
LogP3.49
Rot. Bonds12

About 3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 59750586) has the molecular formula C23H32ClN7O2 and a molecular weight of 474.01 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID59750586
Molecular FormulaC23H32ClN7O2
Molecular Weight474.01 g/mol
Exact Mass473.23
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC=C(C)CCCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C23H32ClN7O2/c1-15(2)7-4-6-14-33-17-11-9-16(10-12-17)8-3-5-13-28-23(27)31-22(32)18-20(25)30-21(26)19(24)29-18/h9-12H,1,3-8,13-14H2,2H3,(H4,25,26,30)(H3,27,28,31,32)
InChIKeyKZWPSKZHMLIQQX-UHFFFAOYSA-N
XLogP3.49
TPSA154.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate
CID 89288719
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-chloro-N-[N'-[4-[4-[3-(dimethylsulfamoyl)propoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 11627851
dimethyl 3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylamino]pentanedioate
CID 15940217
(2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid
CID 24752893
methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate
CID 90896775
3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride
CID 11690136
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
3,5-diamino-N-[N'-[4-[4-[(1-aminoethylideneamino)methyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59750581
2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate
CID 121385483

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 59750586) is 3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is C=C(C)CCCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is KZWPSKZHMLIQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7O2/c1-15(2)7-4-6-14-33-17-11-9-16(10-12-17)8-3-5-13-28-23(27)31-22(32)18-20(25)30-21(26)19(24)29-18/h9-12H,1,3-8,13-14H2,2H3,(H4,25,26,30)(H3,27,28,31,32).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 474.01 g/mol, XLogP of 3.49, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59750586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).