3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide

C27H33ClN6O2S — CID 143110866

About 3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide

3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide (PubChem CID 143110866) has the molecular formula C27H33ClN6O2S and a molecular weight of 541.12 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
• PubChem CID: 143110866
• Molecular Formula: C27H33ClN6O2S
• Molecular Weight: 541.12 g/mol
• Exact Mass: 540.21
• IUPAC Name: 3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
• SMILES: COc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N(N)/C=C(\N)c2ccc(Cl)nc2)c1
• InChI: InChI=1S/C27H33ClN6O2S/c1-16-7-8-17(11-23(16)34(30)15-20(29)18-9-10-24(28)31-14-18)26(35)32-21-12-19(27(2,3)4)13-22(33-37-6)25(21)36-5/h7-15,33H,29-30H2,1-6H3,(H,32,35)/b20-15-
• InChIKey: AUBRDUMVRKIAMH-HKWRFOASSA-N
• XLogP: 5.93
• TPSA: 118.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.12
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide (CID 143110866) is 3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide is COc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N(N)/C=C(\N)c2ccc(Cl)nc2)c1.

What is the InChIKey of 3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The InChIKey is AUBRDUMVRKIAMH-HKWRFOASSA-N. The full InChI is InChI=1S/C27H33ClN6O2S/c1-16-7-8-17(11-23(16)34(30)15-20(29)18-9-10-24(28)31-14-18)26(35)32-21-12-19(27(2,3)4)13-22(33-37-6)25(21)36-5/h7-15,33H,29-30H2,1-6H3,(H,32,35)/b20-15-.

What are the key properties of 3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide has a molecular weight of 541.12 g/mol, XLogP of 5.93, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide is sourced from PubChem (CID 143110866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).