4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline

C22H25Cl2N7O — CID 167155955

IUPAC4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cnn(C2CCN(C)CC2)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C22H25Cl2N7O/c1-30-6-4-14(5-7-30)31-12-13(9-29-31)21(26)16-8-15(2-3-19(16)25)32-22(27)20-17(23)10-28-11-18(20)24/h2-3,8-12,14,22,26H,4-7,25,27H2,1H3/b26-21+/t22-/m0/s1
InChIKeyTXCPGAJZVHKFPQ-BZMGOTJRSA-N
MW474.40 g/mol
LogP3.89
Rot. Bonds6

About 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline

4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline (PubChem CID 167155955) has the molecular formula C22H25Cl2N7O and a molecular weight of 474.40 g/mol. Its IUPAC name is 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline.

Molecular Properties

Compound Name4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline
PubChem CID167155955
Molecular FormulaC22H25Cl2N7O
Molecular Weight474.40 g/mol
Exact Mass473.15
IUPAC Name4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cnn(C2CCN(C)CC2)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C22H25Cl2N7O/c1-30-6-4-14(5-7-30)31-12-13(9-29-31)21(26)16-8-15(2-3-19(16)25)32-22(27)20-17(23)10-28-11-18(20)24/h2-3,8-12,14,22,26H,4-7,25,27H2,1H3/b26-21+/t22-/m0/s1
InChIKeyTXCPGAJZVHKFPQ-BZMGOTJRSA-N
XLogP3.89
TPSA119.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 53.89
H-Bond Donors ≤ 53
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-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline?
The IUPAC name of 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline (CID 167155955) is 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline.
What is the SMILES notation for 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline?
The canonical SMILES for 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline is [H]/N=C(\c1cnn(C2CCN(C)CC2)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline?
The InChIKey is TXCPGAJZVHKFPQ-BZMGOTJRSA-N. The full InChI is InChI=1S/C22H25Cl2N7O/c1-30-6-4-14(5-7-30)31-12-13(9-29-31)21(26)16-8-15(2-3-19(16)25)32-22(27)20-17(23)10-28-11-18(20)24/h2-3,8-12,14,22,26H,4-7,25,27H2,1H3/b26-21+/t22-/m0/s1.
What are the key properties of 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline?
4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline has a molecular weight of 474.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline is sourced from PubChem (CID 167155955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).