2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline

C26H30Cl2N6O — CID 164566011

IUPAC2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline
SMILES[H]/N=C(\c1cnn(C2CCN(C3CCC3)CC2)c1)c1cc(OCc2c(Cl)cnc(C)c2Cl)ccc1N
InChIInChI=1S/C26H30Cl2N6O/c1-16-25(28)22(23(27)13-31-16)15-35-20-5-6-24(29)21(11-20)26(30)17-12-32-34(14-17)19-7-9-33(10-8-19)18-3-2-4-18/h5-6,11-14,18-19,30H,2-4,7-10,15,29H2,1H3/b30-26+
InChIKeyPARWGGOZAPGNKY-URGPHPNLSA-N
MW513.47 g/mol
LogP5.66
Rot. Bonds7

About 2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline

2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline (PubChem CID 164566011) has the molecular formula C26H30Cl2N6O and a molecular weight of 513.47 g/mol. Its IUPAC name is 2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline.

Molecular Properties

Compound Name2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline
PubChem CID164566011
Molecular FormulaC26H30Cl2N6O
Molecular Weight513.47 g/mol
Exact Mass512.19
IUPAC Name2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline
SMILES[H]/N=C(\c1cnn(C2CCN(C3CCC3)CC2)c1)c1cc(OCc2c(Cl)cnc(C)c2Cl)ccc1N
InChIInChI=1S/C26H30Cl2N6O/c1-16-25(28)22(23(27)13-31-16)15-35-20-5-6-24(29)21(11-20)26(30)17-12-32-34(14-17)19-7-9-33(10-8-19)18-3-2-4-18/h5-6,11-14,18-19,30H,2-4,7-10,15,29H2,1H3/b30-26+
InChIKeyPARWGGOZAPGNKY-URGPHPNLSA-N
XLogP5.66
TPSA93.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 55.66
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'}

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Related Compounds

4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(6-pyrrolidin-1-ylpyridine-3-carboximidoyl)aniline
CID 164565902
2-[1-(azetidin-3-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-4-pyridinyl)methoxy]aniline
CID 164565610
5-[2-amino-5-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
CID 164566012
4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline
CID 164566138
4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline
CID 164565657
4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline
CID 167155955
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(cyclobutylamino)-3-methylazetidin-1-yl]pyridine-3-carbonitrile
CID 170708728
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(6-oxo-6λ4-thia-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline
CID 164566104
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(1-ethylpiperidin-4-yl)oxypyridine-3-carbonitrile
CID 166462313
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 164565676
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline
CID 164565703
5-[2-amino-5-[(3,5-dichloropyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
CID 164565612

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline?
The IUPAC name of 2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline (CID 164566011) is 2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline.
What is the SMILES notation for 2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline?
The canonical SMILES for 2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline is [H]/N=C(\c1cnn(C2CCN(C3CCC3)CC2)c1)c1cc(OCc2c(Cl)cnc(C)c2Cl)ccc1N.
What is the InChIKey of 2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline?
The InChIKey is PARWGGOZAPGNKY-URGPHPNLSA-N. The full InChI is InChI=1S/C26H30Cl2N6O/c1-16-25(28)22(23(27)13-31-16)15-35-20-5-6-24(29)21(11-20)26(30)17-12-32-34(14-17)19-7-9-33(10-8-19)18-3-2-4-18/h5-6,11-14,18-19,30H,2-4,7-10,15,29H2,1H3/b30-26+.
What are the key properties of 2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline?
2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline has a molecular weight of 513.47 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline is sourced from PubChem (CID 164566011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).