[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate

C24H29N7O3S — CID 122648020

IUPAC[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)(=O)CCN(C)C)cc2)cnc1N
InChIInChI=1S/C24H29N7O3S/c1-28-14-16-4-6-18(7-5-16)23(26)34-24(27)21-22(25)29-15-20(30-21)17-8-10-19(11-9-17)35(32,33)13-12-31(2)3/h4-11,15,26-28H,12-14H2,1-3H3,(H2,25,29)/b26-23+,27-24-
InChIKeyOBYHKCVMAIKIAS-YZYVWJRPSA-N
MW495.61 g/mol
LogP2.15
Rot. Bonds9

About [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate

[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate (PubChem CID 122648020) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate.

Molecular Properties

Compound Name[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate
PubChem CID122648020
Molecular FormulaC24H29N7O3S
Molecular Weight495.61 g/mol
Exact Mass495.21
IUPAC Name[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)(=O)CCN(C)C)cc2)cnc1N
InChIInChI=1S/C24H29N7O3S/c1-28-14-16-4-6-18(7-5-16)23(26)34-24(27)21-22(25)29-15-20(30-21)17-8-10-19(11-9-17)35(32,33)13-12-31(2)3/h4-11,15,26-28H,12-14H2,1-3H3,(H2,25,29)/b26-23+,27-24-
InChIKeyOBYHKCVMAIKIAS-YZYVWJRPSA-N
XLogP2.15
TPSA158.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
CID 122648090
[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate
CID 158267904
[4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
CID 122648074
methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate
CID 156816726
[3-amino-6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrazine-2-carboximidoyl]-(4-methoxyphenyl)-oxoazanium
CID 90730892
4-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
CID 59471640
1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 157187431
tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate
CID 59471855
5-[4-[azetidin-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
CID 59472399
tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate
CID 159416198
N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylpropanamide
CID 159413369
[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate
CID 158040198

Frequently Asked Questions

What is the IUPAC name of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate?
The IUPAC name of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate (CID 122648020) is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate.
What is the SMILES notation for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate?
The canonical SMILES for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)(=O)CCN(C)C)cc2)cnc1N.
What is the InChIKey of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate?
The InChIKey is OBYHKCVMAIKIAS-YZYVWJRPSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-28-14-16-4-6-18(7-5-16)23(26)34-24(27)21-22(25)29-15-20(30-21)17-8-10-19(11-9-17)35(32,33)13-12-31(2)3/h4-11,15,26-28H,12-14H2,1-3H3,(H2,25,29)/b26-23+,27-24-.
What are the key properties of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate?
[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate has a molecular weight of 495.61 g/mol, XLogP of 2.15, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate is sourced from PubChem (CID 122648020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).