2-[[1-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydrazinyl]-2-methoxyethylidene]amino]-2-methoxy-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methylideneamino]ethanimidamide

C50H45ClFN13O4 — CID 87394178

About 2-[[1-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydrazinyl]-2-methoxyethylidene]amino]-2-methoxy-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methylideneamino]ethanimidamide

2-[[1-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydrazinyl]-2-methoxyethylidene]amino]-2-methoxy-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methylideneamino]ethanimidamide (PubChem CID 87394178) has the molecular formula C50H45ClFN13O4 and a molecular weight of 946.45 g/mol. Its IUPAC name is 2-[[1-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydrazinyl]-2-methoxyethylidene]amino]-2-methoxy-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methylideneamino]ethanimidamide.

Molecular Properties

• Compound Name: 2-[[1-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydrazinyl]-2-methoxyethylidene]amino]-2-methoxy-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methylideneamino]ethanimidamide
• PubChem CID: 87394178
• Molecular Formula: C50H45ClFN13O4
• Molecular Weight: 946.45 g/mol
• Exact Mass: 945.34
• IUPAC Name: 2-[[1-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydrazinyl]-2-methoxyethylidene]amino]-2-methoxy-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methylideneamino]ethanimidamide
• SMILES: [H]/N=C(\N)C(N=Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1)(N=C(COC)NN=Cc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)OC
• InChI: InChI=1S/C50H45ClFN13O4/c1-30-18-36(11-16-44(30)69-38-13-8-31(2)55-25-38)62-47-39-20-32(9-14-42(39)56-28-58-47)23-60-50(67-4,49(53)54)64-46(27-66-3)65-61-24-33-10-15-43-40(21-33)48(59-29-57-43)63-37-12-17-45(41(51)22-37)68-26-34-6-5-7-35(52)19-34/h5-25,28-29H,26-27H2,1-4H3,(H3,53,54)(H,64,65)(H,56,58,62)(H,57,59,63)
• InChIKey: CLCYLJCCFFZPJG-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 224.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.45
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydrazinyl]-2-methoxyethylidene]amino]-2-methoxy-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methylideneamino]ethanimidamide?

The IUPAC name of 2-[[1-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydrazinyl]-2-methoxyethylidene]amino]-2-methoxy-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methylideneamino]ethanimidamide (CID 87394178) is 2-[[1-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydrazinyl]-2-methoxyethylidene]amino]-2-methoxy-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methylideneamino]ethanimidamide.

What is the SMILES notation for 2-[[1-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydrazinyl]-2-methoxyethylidene]amino]-2-methoxy-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methylideneamino]ethanimidamide?

The canonical SMILES for 2-[[1-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydrazinyl]-2-methoxyethylidene]amino]-2-methoxy-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methylideneamino]ethanimidamide is [H]/N=C(\N)C(N=Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1)(N=C(COC)NN=Cc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)OC.

What is the InChIKey of 2-[[1-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydrazinyl]-2-methoxyethylidene]amino]-2-methoxy-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methylideneamino]ethanimidamide?

The InChIKey is CLCYLJCCFFZPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45ClFN13O4/c1-30-18-36(11-16-44(30)69-38-13-8-31(2)55-25-38)62-47-39-20-32(9-14-42(39)56-28-58-47)23-60-50(67-4,49(53)54)64-46(27-66-3)65-61-24-33-10-15-43-40(21-33)48(59-29-57-43)63-37-12-17-45(41(51)22-37)68-26-34-6-5-7-35(52)19-34/h5-25,28-29H,26-27H2,1-4H3,(H3,53,54)(H,64,65)(H,56,58,62)(H,57,59,63).

What are the key properties of 2-[[1-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydrazinyl]-2-methoxyethylidene]amino]-2-methoxy-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methylideneamino]ethanimidamide?

2-[[1-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydrazinyl]-2-methoxyethylidene]amino]-2-methoxy-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methylideneamino]ethanimidamide has a molecular weight of 946.45 g/mol, XLogP of 9.56, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydrazinyl]-2-methoxyethylidene]amino]-2-methoxy-2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]methylideneamino]ethanimidamide is sourced from PubChem (CID 87394178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).