5-[(Z)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

C21H24Cl2FN5O — CID 134268800

IUPAC5-[(Z)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
SMILESCC(Oc1cc(C(=C/N)/C=N/C2CCNCC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H24Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(10-29-21(18)26)14(9-25)11-28-15-4-6-27-7-5-15/h2-3,8-12,15,27H,4-7,25H2,1H3,(H2,26,29)/b14-9+,28-11+
InChIKeyFBSDXBVJEXDXQS-XQMWYOTHSA-N
MW452.36 g/mol
LogP4.37
Rot. Bonds6

About 5-[(Z)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

5-[(Z)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (PubChem CID 134268800) has the molecular formula C21H24Cl2FN5O and a molecular weight of 452.36 g/mol. Its IUPAC name is 5-[(Z)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.

Molecular Properties

Compound Name5-[(Z)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
PubChem CID134268800
Molecular FormulaC21H24Cl2FN5O
Molecular Weight452.36 g/mol
Exact Mass451.13
IUPAC Name5-[(Z)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
SMILESCC(Oc1cc(C(=C/N)/C=N/C2CCNCC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H24Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(10-29-21(18)26)14(9-25)11-28-15-4-6-27-7-5-15/h2-3,8-12,15,27H,4-7,25H2,1H3,(H2,26,29)/b14-9+,28-11+
InChIKeyFBSDXBVJEXDXQS-XQMWYOTHSA-N
XLogP4.37
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[(E)-4-methylimino-3-piperidin-4-ylbut-1-enyl]pyridin-2-amine
CID 123805943
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine
CID 11719356
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(piperidin-4-ylamino)-3-pyridinyl]pyridin-2-amine
CID 58688199
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)pyridin-2-amine
CID 123306636
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-piperazin-1-ylpyrimidin-5-yl)pyridin-2-amine
CID 58688098
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4-fluorophenyl)pyridin-2-amine
CID 21110796
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-ethylpyridin-2-amine
CID 143190028
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-2-amine
CID 76973938
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 158674687
[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-piperidin-4-ylmethanone
CID 86269799
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3-fluoropiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
CID 78160907
1-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethane-1,2-diol
CID 21111371

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The IUPAC name of 5-[(Z)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (CID 134268800) is 5-[(Z)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.
What is the SMILES notation for 5-[(Z)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The canonical SMILES for 5-[(Z)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is CC(Oc1cc(C(=C/N)/C=N/C2CCNCC2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[(Z)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The InChIKey is FBSDXBVJEXDXQS-XQMWYOTHSA-N. The full InChI is InChI=1S/C21H24Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(10-29-21(18)26)14(9-25)11-28-15-4-6-27-7-5-15/h2-3,8-12,15,27H,4-7,25H2,1H3,(H2,26,29)/b14-9+,28-11+.
What are the key properties of 5-[(Z)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
5-[(Z)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine has a molecular weight of 452.36 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is sourced from PubChem (CID 134268800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).