4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline

C22H25Cl2N7O — CID 164566138

IUPAC4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline
SMILES[H]/N=C(\c1cnn(C2CCNCC2)c1)c1cc(O[C@H](N)c2c(Cl)cnc(C)c2Cl)ccc1N
InChIInChI=1S/C22H25Cl2N7O/c1-12-20(24)19(17(23)10-29-12)22(27)32-15-2-3-18(25)16(8-15)21(26)13-9-30-31(11-13)14-4-6-28-7-5-14/h2-3,8-11,14,22,26,28H,4-7,25,27H2,1H3/b26-21+/t22-/m0/s1
InChIKeyPGKXVBIPFFJPCX-BZMGOTJRSA-N
MW474.40 g/mol
LogP3.85
Rot. Bonds6

About 4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline

4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline (PubChem CID 164566138) has the molecular formula C22H25Cl2N7O and a molecular weight of 474.40 g/mol. Its IUPAC name is 4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline.

Molecular Properties

Compound Name4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline
PubChem CID164566138
Molecular FormulaC22H25Cl2N7O
Molecular Weight474.40 g/mol
Exact Mass473.15
IUPAC Name4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline
SMILES[H]/N=C(\c1cnn(C2CCNCC2)c1)c1cc(O[C@H](N)c2c(Cl)cnc(C)c2Cl)ccc1N
InChIInChI=1S/C22H25Cl2N7O/c1-12-20(24)19(17(23)10-29-12)22(27)32-15-2-3-18(25)16(8-15)21(26)13-9-30-31(11-13)14-4-6-28-7-5-14/h2-3,8-11,14,22,26,28H,4-7,25,27H2,1H3/b26-21+/t22-/m0/s1
InChIKeyPGKXVBIPFFJPCX-BZMGOTJRSA-N
XLogP3.85
TPSA127.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline?
The IUPAC name of 4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline (CID 164566138) is 4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline.
What is the SMILES notation for 4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline?
The canonical SMILES for 4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline is [H]/N=C(\c1cnn(C2CCNCC2)c1)c1cc(O[C@H](N)c2c(Cl)cnc(C)c2Cl)ccc1N.
What is the InChIKey of 4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline?
The InChIKey is PGKXVBIPFFJPCX-BZMGOTJRSA-N. The full InChI is InChI=1S/C22H25Cl2N7O/c1-12-20(24)19(17(23)10-29-12)22(27)32-15-2-3-18(25)16(8-15)21(26)13-9-30-31(11-13)14-4-6-28-7-5-14/h2-3,8-11,14,22,26,28H,4-7,25,27H2,1H3/b26-21+/t22-/m0/s1.
What are the key properties of 4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline?
4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline has a molecular weight of 474.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline is sourced from PubChem (CID 164566138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).