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

C22H24Cl2N8O3S — CID 167156045

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

4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-5-carboximidoyl]aniline (PubChem CID 167156045) has the molecular formula C22H24Cl2N8O3S and a molecular weight of 551.46 g/mol. Its IUPAC name is 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-5-carboximidoyl]aniline.

Molecular Properties

• Compound Name: 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-5-carboximidoyl]aniline
• PubChem CID: 167156045
• Molecular Formula: C22H24Cl2N8O3S
• Molecular Weight: 551.46 g/mol
• Exact Mass: 550.11
• IUPAC Name: 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-5-carboximidoyl]aniline
• SMILES: [H]/N=C(\c1cnc(N2CCN(S(C)(=O)=O)CC2)nc1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C22H24Cl2N8O3S/c1-36(33,34)32-6-4-31(5-7-32)22-29-9-13(10-30-22)20(26)15-8-14(2-3-18(15)25)35-21(27)19-16(23)11-28-12-17(19)24/h2-3,8-12,21,26H,4-7,25,27H2,1H3/b26-20+/t21-/m0/s1
• InChIKey: HXODXZMQLTVZGS-QRUUQNQBSA-N
• XLogP: 2.29
• TPSA: 164.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.46
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-5-carboximidoyl]aniline?

The IUPAC name of 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-5-carboximidoyl]aniline (CID 167156045) is 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-5-carboximidoyl]aniline.

What is the SMILES notation for 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-5-carboximidoyl]aniline?

The canonical SMILES for 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-5-carboximidoyl]aniline is [H]/N=C(\c1cnc(N2CCN(S(C)(=O)=O)CC2)nc1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-5-carboximidoyl]aniline?

The InChIKey is HXODXZMQLTVZGS-QRUUQNQBSA-N. The full InChI is InChI=1S/C22H24Cl2N8O3S/c1-36(33,34)32-6-4-31(5-7-32)22-29-9-13(10-30-22)20(26)15-8-14(2-3-18(15)25)35-21(27)19-16(23)11-28-12-17(19)24/h2-3,8-12,21,26H,4-7,25,27H2,1H3/b26-20+/t21-/m0/s1.

What are the key properties of 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-5-carboximidoyl]aniline?

4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-5-carboximidoyl]aniline has a molecular weight of 551.46 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-5-carboximidoyl]aniline is sourced from PubChem (CID 167156045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).