5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-(difluoromethoxy)pyridin-2-amine

C19H16Cl2F2N6O2 — CID 167290873

IUPAC5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-(difluoromethoxy)pyridin-2-amine
SMILES[H]/N=C(\c1cnc(N)c(OC(F)F)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C19H16Cl2F2N6O2/c20-11-6-28-7-12(21)15(11)18(27)30-9-1-2-13(24)10(4-9)16(25)8-3-14(31-19(22)23)17(26)29-5-8/h1-7,18-19,25H,24,27H2,(H2,26,29)/b25-16+/t18-/m0/s1
InChIKeyKJCUBXQAJGGQMH-LEBHPONQSA-N
MW469.28 g/mol
LogP4.00
Rot. Bonds7

About 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-(difluoromethoxy)pyridin-2-amine

5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 167290873) has the molecular formula C19H16Cl2F2N6O2 and a molecular weight of 469.28 g/mol. Its IUPAC name is 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-(difluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-(difluoromethoxy)pyridin-2-amine
PubChem CID167290873
Molecular FormulaC19H16Cl2F2N6O2
Molecular Weight469.28 g/mol
Exact Mass468.07
IUPAC Name5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-(difluoromethoxy)pyridin-2-amine
SMILES[H]/N=C(\c1cnc(N)c(OC(F)F)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C19H16Cl2F2N6O2/c20-11-6-28-7-12(21)15(11)18(27)30-9-1-2-13(24)10(4-9)16(25)8-3-14(31-19(22)23)17(26)29-5-8/h1-7,18-19,25H,24,27H2,(H2,26,29)/b25-16+/t18-/m0/s1
InChIKeyKJCUBXQAJGGQMH-LEBHPONQSA-N
XLogP4.00
TPSA146.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.28
LogP ≤ 54.00
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

N-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide
CID 167291158
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-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-5-carboximidoyl]aniline
CID 167156045
5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile
CID 167291053
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
4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline
CID 167156134
[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-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-(4-methylpiperazin-1-yl)pyridine-3-carboximidoyl]aniline
CID 177139646
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline
CID 164566041
2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
CID 170708740
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-(difluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-(difluoromethoxy)pyridin-2-amine (CID 167290873) is 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-(difluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-(difluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-(difluoromethoxy)pyridin-2-amine is [H]/N=C(\c1cnc(N)c(OC(F)F)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-(difluoromethoxy)pyridin-2-amine?
The InChIKey is KJCUBXQAJGGQMH-LEBHPONQSA-N. The full InChI is InChI=1S/C19H16Cl2F2N6O2/c20-11-6-28-7-12(21)15(11)18(27)30-9-1-2-13(24)10(4-9)16(25)8-3-14(31-19(22)23)17(26)29-5-8/h1-7,18-19,25H,24,27H2,(H2,26,29)/b25-16+/t18-/m0/s1.
What are the key properties of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-(difluoromethoxy)pyridin-2-amine?
5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 469.28 g/mol, XLogP of 4.00, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 167290873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).