3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

C21H23Cl2N5O — CID 86267948

IUPAC3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H23Cl2N5O/c1-13(20-17(22)3-2-4-18(20)23)29-19-9-14(10-26-21(19)24)15-11-27-28(12-15)16-5-7-25-8-6-16/h2-4,9-13,16,25H,5-8H2,1H3,(H2,24,26)
InChIKeyALEALKPMZGZYBQ-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.90
Rot. Bonds5

About 3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 86267948) has the molecular formula C21H23Cl2N5O and a molecular weight of 432.36 g/mol. Its IUPAC name is 3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
PubChem CID86267948
Molecular FormulaC21H23Cl2N5O
Molecular Weight432.36 g/mol
Exact Mass431.13
IUPAC Name3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H23Cl2N5O/c1-13(20-17(22)3-2-4-18(20)23)29-19-9-14(10-26-21(19)24)15-11-27-28(12-15)16-5-7-25-8-6-16/h2-4,9-13,16,25H,5-8H2,1H3,(H2,24,26)
InChIKeyALEALKPMZGZYBQ-UHFFFAOYSA-N
XLogP4.90
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Crizotinib
CID 11626560
3-(1-(2,6-Dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine
CID 11597571
(S)-Crizotinib
CID 56671814
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylpyrazol-4-yl)pyridin-2-amine
CID 73386634
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-1-ium-4-ylpyrazol-4-yl)pyridin-2-amine
CID 72199381
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine
CID 76973766
IR-Crizotinib
CID 155521146
3-[(R)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyrazin-2-ylamine
CID 11503332
5-[1-(Azetidin-3-yl)pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
CID 11575401
4-(4-{6-Amino-5-[1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-pyridin-3-yl}-pyrazol-1-ylmethyl)-tetrahydro-pyran-4-ol
CID 11576617
3-[1-(2,6-Dichloro-3-fluoro-phenyl)-ethoxy]-5-[1-(tetrahydro-pyran-4-yl)-1H-pyrazol-4-yl]-pyridin-2-ylamine
CID 11612136
3-[1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine
CID 11625675

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (CID 86267948) is 3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is ALEALKPMZGZYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O/c1-13(20-17(22)3-2-4-18(20)23)29-19-9-14(10-26-21(19)24)15-11-27-28(12-15)16-5-7-25-8-6-16/h2-4,9-13,16,25H,5-8H2,1H3,(H2,24,26).
What are the key properties of 3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 432.36 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 86267948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).