[3-ethyl-5-hydroxy-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-1-yn-3-yl]urea

C29H30N6O3 — CID 22484187

About [3-ethyl-5-hydroxy-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-1-yn-3-yl]urea

[3-ethyl-5-hydroxy-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-1-yn-3-yl]urea (PubChem CID 22484187) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is [3-ethyl-5-hydroxy-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-1-yn-3-yl]urea.

Molecular Properties

• Compound Name: [3-ethyl-5-hydroxy-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-1-yn-3-yl]urea
• PubChem CID: 22484187
• Molecular Formula: C29H30N6O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: [3-ethyl-5-hydroxy-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-1-yn-3-yl]urea
• SMILES: CCC(C#Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1)(CCO)NC(N)=O
• InChI: InChI=1S/C29H30N6O3/c1-4-29(13-14-36,35-28(30)37)12-11-21-6-9-25-24(16-21)27(33-18-32-25)34-22-7-10-26(19(2)15-22)38-23-8-5-20(3)31-17-23/h5-10,15-18,36H,4,13-14H2,1-3H3,(H3,30,35,37)(H,32,33,34)
• InChIKey: ZZNKACCCDWFICT-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 135.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-5-hydroxy-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-1-yn-3-yl]urea?

The IUPAC name of [3-ethyl-5-hydroxy-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-1-yn-3-yl]urea (CID 22484187) is [3-ethyl-5-hydroxy-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-1-yn-3-yl]urea.

What is the SMILES notation for [3-ethyl-5-hydroxy-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-1-yn-3-yl]urea?

The canonical SMILES for [3-ethyl-5-hydroxy-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-1-yn-3-yl]urea is CCC(C#Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1)(CCO)NC(N)=O.

What is the InChIKey of [3-ethyl-5-hydroxy-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-1-yn-3-yl]urea?

The InChIKey is ZZNKACCCDWFICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-4-29(13-14-36,35-28(30)37)12-11-21-6-9-25-24(16-21)27(33-18-32-25)34-22-7-10-26(19(2)15-22)38-23-8-5-20(3)31-17-23/h5-10,15-18,36H,4,13-14H2,1-3H3,(H3,30,35,37)(H,32,33,34).

What are the key properties of [3-ethyl-5-hydroxy-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-1-yn-3-yl]urea?

[3-ethyl-5-hydroxy-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-1-yn-3-yl]urea has a molecular weight of 510.60 g/mol, XLogP of 4.73, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethyl-5-hydroxy-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-1-yn-3-yl]urea is sourced from PubChem (CID 22484187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).