3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methane

C24H36ClN7O4 — CID 161230889

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methane
SMILESC.N/C(=N\CCCCc1ccc(OCCOC2CCCCO2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C23H32ClN7O4.CH4/c24-19-21(26)30-20(25)18(29-19)22(32)31-23(27)28-11-3-1-5-15-7-9-16(10-8-15)33-13-14-35-17-6-2-4-12-34-17;/h7-10,17H,1-6,11-14H2,(H4,25,26,30)(H3,27,28,31,32);1H4
InChIKeyUYSRZCDLKHUUFY-UHFFFAOYSA-N
MW522.05 g/mol
LogP2.92
Rot. Bonds11

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methane

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methane (PubChem CID 161230889) has the molecular formula C24H36ClN7O4 and a molecular weight of 522.05 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methane.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methane
PubChem CID161230889
Molecular FormulaC24H36ClN7O4
Molecular Weight522.05 g/mol
Exact Mass521.25
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methane
SMILESC.N/C(=N\CCCCc1ccc(OCCOC2CCCCO2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C23H32ClN7O4.CH4/c24-19-21(26)30-20(25)18(29-19)22(32)31-23(27)28-11-3-1-5-15-7-9-16(10-8-15)33-13-14-35-17-6-2-4-12-34-17;/h7-10,17H,1-6,11-14H2,(H4,25,26,30)(H3,27,28,31,32);1H4
InChIKeyUYSRZCDLKHUUFY-UHFFFAOYSA-N
XLogP2.92
TPSA172.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.05
LogP ≤ 52.92
H-Bond Donors ≤ 54
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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Related Compounds

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 142276304
3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(dimethylsulfamoyl)propoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 11627851
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
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'-[4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 10239060
2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate
CID 11584763
3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11690777
(2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid
CID 24752893
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-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-6-chloro-N-[N'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 121385581

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methane?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methane (CID 161230889) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methane.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methane?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methane is C.N/C(=N\CCCCc1ccc(OCCOC2CCCCO2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methane?
The InChIKey is UYSRZCDLKHUUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7O4.CH4/c24-19-21(26)30-20(25)18(29-19)22(32)31-23(27)28-11-3-1-5-15-7-9-16(10-8-15)33-13-14-35-17-6-2-4-12-34-17;/h7-10,17H,1-6,11-14H2,(H4,25,26,30)(H3,27,28,31,32);1H4.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methane?
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methane has a molecular weight of 522.05 g/mol, XLogP of 2.92, 11 rotatable bonds, 4 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-[2-(oxan-2-yloxy)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;methane is sourced from PubChem (CID 161230889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).