3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C27H29F3N6O2 — CID 71034847

About 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 71034847) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 71034847
• Molecular Formula: C27H29F3N6O2
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.23
• IUPAC Name: 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: COc1cncc(/C(N)=C/N(N)c2cc(C(=O)Nc3cc(CNC4CC4)cc(C(F)(F)F)c3)ccc2C)c1
• InChI: InChI=1S/C27H29F3N6O2/c1-16-3-4-18(10-25(16)36(32)15-24(31)19-9-23(38-2)14-33-13-19)26(37)35-22-8-17(12-34-21-5-6-21)7-20(11-22)27(28,29)30/h3-4,7-11,13-15,21,34H,5-6,12,31-32H2,1-2H3,(H,35,37)/b24-15-
• InChIKey: LOEFXCUTGFBZKF-IWIPYMOSSA-N
• XLogP: 4.56
• TPSA: 118.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 71034847) is 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1cncc(/C(N)=C/N(N)c2cc(C(=O)Nc3cc(CNC4CC4)cc(C(F)(F)F)c3)ccc2C)c1.

What is the InChIKey of 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is LOEFXCUTGFBZKF-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c1-16-3-4-18(10-25(16)36(32)15-24(31)19-9-23(38-2)14-33-13-19)26(37)35-22-8-17(12-34-21-5-6-21)7-20(11-22)27(28,29)30/h3-4,7-11,13-15,21,34H,5-6,12,31-32H2,1-2H3,(H,35,37)/b24-15-.

What are the key properties of 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 526.56 g/mol, XLogP of 4.56, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 71034847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).