3,5-dihydroxy-N-(2-methoxyethyl)-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanamide

C30H35N5O6 — CID 11577688

About 3,5-dihydroxy-N-(2-methoxyethyl)-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanamide

3,5-dihydroxy-N-(2-methoxyethyl)-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanamide (PubChem CID 11577688) has the molecular formula C30H35N5O6 and a molecular weight of 561.64 g/mol. Its IUPAC name is 3,5-dihydroxy-N-(2-methoxyethyl)-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanamide.

Molecular Properties

• Compound Name: 3,5-dihydroxy-N-(2-methoxyethyl)-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanamide
• PubChem CID: 11577688
• Molecular Formula: C30H35N5O6
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.26
• IUPAC Name: 3,5-dihydroxy-N-(2-methoxyethyl)-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanamide
• SMILES: COCCNC(=O)CC(O)CC(O)COc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
• InChI: InChI=1S/C30H35N5O6/c1-19-12-21(5-9-28(19)41-25-6-4-20(2)32-16-25)35-30-26-15-24(7-8-27(26)33-18-34-30)40-17-23(37)13-22(36)14-29(38)31-10-11-39-3/h4-9,12,15-16,18,22-23,36-37H,10-11,13-14,17H2,1-3H3,(H,31,38)(H,33,34,35)
• InChIKey: VVPTVYBIWVPWDW-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 147.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-N-(2-methoxyethyl)-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanamide?

The IUPAC name of 3,5-dihydroxy-N-(2-methoxyethyl)-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanamide (CID 11577688) is 3,5-dihydroxy-N-(2-methoxyethyl)-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanamide.

What is the SMILES notation for 3,5-dihydroxy-N-(2-methoxyethyl)-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanamide?

The canonical SMILES for 3,5-dihydroxy-N-(2-methoxyethyl)-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanamide is COCCNC(=O)CC(O)CC(O)COc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1.

What is the InChIKey of 3,5-dihydroxy-N-(2-methoxyethyl)-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanamide?

The InChIKey is VVPTVYBIWVPWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O6/c1-19-12-21(5-9-28(19)41-25-6-4-20(2)32-16-25)35-30-26-15-24(7-8-27(26)33-18-34-30)40-17-23(37)13-22(36)14-29(38)31-10-11-39-3/h4-9,12,15-16,18,22-23,36-37H,10-11,13-14,17H2,1-3H3,(H,31,38)(H,33,34,35).

What are the key properties of 3,5-dihydroxy-N-(2-methoxyethyl)-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanamide?

3,5-dihydroxy-N-(2-methoxyethyl)-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanamide has a molecular weight of 561.64 g/mol, XLogP of 3.82, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dihydroxy-N-(2-methoxyethyl)-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanamide is sourced from PubChem (CID 11577688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).