N-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide

C22H23Cl2N7O2 — CID 167291158

IUPACN-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide
SMILES[H]/N=C(\c1ccc(NC(=O)CN(C)C)nc1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C22H23Cl2N7O2/c1-31(2)11-19(32)30-18-6-3-12(8-29-18)21(26)14-7-13(4-5-17(14)25)33-22(27)20-15(23)9-28-10-16(20)24/h3-10,22,26H,11,25,27H2,1-2H3,(H,29,30,32)/b26-21+/t22-/m0/s1
InChIKeyDUNUSSYXBIBSHT-BZMGOTJRSA-N
MW488.38 g/mol
LogP3.32
Rot. Bonds8

About N-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide

N-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide (PubChem CID 167291158) has the molecular formula C22H23Cl2N7O2 and a molecular weight of 488.38 g/mol. Its IUPAC name is N-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide
PubChem CID167291158
Molecular FormulaC22H23Cl2N7O2
Molecular Weight488.38 g/mol
Exact Mass487.13
IUPAC NameN-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide
SMILES[H]/N=C(\c1ccc(NC(=O)CN(C)C)nc1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C22H23Cl2N7O2/c1-31(2)11-19(32)30-18-6-3-12(8-29-18)21(26)14-7-13(4-5-17(14)25)33-22(27)20-15(23)9-28-10-16(20)24/h3-10,22,26H,11,25,27H2,1-2H3,(H,29,30,32)/b26-21+/t22-/m0/s1
InChIKeyDUNUSSYXBIBSHT-BZMGOTJRSA-N
XLogP3.32
TPSA143.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-(difluoromethoxy)pyridin-2-amine
CID 167290873
4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-5-carboximidoyl]aniline
CID 167156045
4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline
CID 167155955
[7-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 166462355
1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine
CID 171827786
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-(4-methylpiperazin-1-yl)pyridine-3-carboximidoyl]aniline
CID 177139646
5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(trifluoromethyl)azetidin-1-yl]pyridine-3-carbonitrile
CID 167155980
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline
CID 164566041
5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile
CID 167291053
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-N-methylpyridin-2-amine;cyclopropanecarbaldehyde
CID 166462417
[1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methanol
CID 171827770
4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline
CID 167156134

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide (CID 167291158) is N-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide is [H]/N=C(\c1ccc(NC(=O)CN(C)C)nc1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of N-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide?
The InChIKey is DUNUSSYXBIBSHT-BZMGOTJRSA-N. The full InChI is InChI=1S/C22H23Cl2N7O2/c1-31(2)11-19(32)30-18-6-3-12(8-29-18)21(26)14-7-13(4-5-17(14)25)33-22(27)20-15(23)9-28-10-16(20)24/h3-10,22,26H,11,25,27H2,1-2H3,(H,29,30,32)/b26-21+/t22-/m0/s1.
What are the key properties of N-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide?
N-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide has a molecular weight of 488.38 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 167291158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).