2-amino-4-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenecarboximidamide

C25H28Cl2N6O2 — CID 145192738

IUPAC2-amino-4-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenecarboximidamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc(/C(N)=N/c3ccc(N4CCN(C)CC4)cn3)c(N)c2)c1Cl
InChIInChI=1S/C25H28Cl2N6O2/c1-32-8-10-33(11-9-32)16-5-7-21(30-14-16)31-25(29)17-6-4-15(12-18(17)28)22-23(26)19(34-2)13-20(35-3)24(22)27/h4-7,12-14H,8-11,28H2,1-3H3,(H2,29,30,31)
InChIKeyBFKWCQIAGAYWBV-UHFFFAOYSA-N
MW515.45 g/mol
LogP4.44
Rot. Bonds6

About 2-amino-4-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenecarboximidamide

2-amino-4-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenecarboximidamide (PubChem CID 145192738) has the molecular formula C25H28Cl2N6O2 and a molecular weight of 515.45 g/mol. Its IUPAC name is 2-amino-4-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-amino-4-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenecarboximidamide
PubChem CID145192738
Molecular FormulaC25H28Cl2N6O2
Molecular Weight515.45 g/mol
Exact Mass514.17
IUPAC Name2-amino-4-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenecarboximidamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc(/C(N)=N/c3ccc(N4CCN(C)CC4)cn3)c(N)c2)c1Cl
InChIInChI=1S/C25H28Cl2N6O2/c1-32-8-10-33(11-9-32)16-5-7-21(30-14-16)31-25(29)17-6-4-15(12-18(17)28)22-23(26)19(34-2)13-20(35-3)24(22)27/h4-7,12-14H,8-11,28H2,1-3H3,(H2,29,30,31)
InChIKeyBFKWCQIAGAYWBV-UHFFFAOYSA-N
XLogP4.44
TPSA102.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde
CID 145019713
N-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 129308288
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782
1-(6-chloro-3-pyridinyl)-4-methylpiperazine
CID 75355748
2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 142792187
1-(4-chloro-3-methoxyphenyl)-4-methylpiperazine
CID 143061679
2-N-(2,6-dichloro-3,5-dimethoxyphenyl)-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[2,3-b]pyrazine-2,6-diamine
CID 175708215
5-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]pyridin-2-amine
CID 66318979
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hydroxylamine
CID 142567302
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-5-(3,5-dimethylpiperazin-1-yl)pyridine-2-carboxamide
CID 145019752
cyclopentane;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;prop-2-enamide
CID 144836225

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenecarboximidamide?
The IUPAC name of 2-amino-4-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenecarboximidamide (CID 145192738) is 2-amino-4-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenecarboximidamide.
What is the SMILES notation for 2-amino-4-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenecarboximidamide?
The canonical SMILES for 2-amino-4-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenecarboximidamide is COc1cc(OC)c(Cl)c(-c2ccc(/C(N)=N/c3ccc(N4CCN(C)CC4)cn3)c(N)c2)c1Cl.
What is the InChIKey of 2-amino-4-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenecarboximidamide?
The InChIKey is BFKWCQIAGAYWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N6O2/c1-32-8-10-33(11-9-32)16-5-7-21(30-14-16)31-25(29)17-6-4-15(12-18(17)28)22-23(26)19(34-2)13-20(35-3)24(22)27/h4-7,12-14H,8-11,28H2,1-3H3,(H2,29,30,31).
What are the key properties of 2-amino-4-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenecarboximidamide?
2-amino-4-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenecarboximidamide has a molecular weight of 515.45 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenecarboximidamide is sourced from PubChem (CID 145192738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).