3-chloro-N-[5-[[7-[3-(4-ethynylpiperazin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide

C30H30ClN7O3 — CID 69308865

About 3-chloro-N-[5-[[7-[3-(4-ethynylpiperazin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide

3-chloro-N-[5-[[7-[3-(4-ethynylpiperazin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide (PubChem CID 69308865) has the molecular formula C30H30ClN7O3 and a molecular weight of 572.07 g/mol. Its IUPAC name is 3-chloro-N-[5-[[7-[3-(4-ethynylpiperazin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-[[7-[3-(4-ethynylpiperazin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
• PubChem CID: 69308865
• Molecular Formula: C30H30ClN7O3
• Molecular Weight: 572.07 g/mol
• Exact Mass: 571.21
• IUPAC Name: 3-chloro-N-[5-[[7-[3-(4-ethynylpiperazin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
• SMILES: C#CN1CCN(CCCOc2cc3ncnc(Nc4ccc(NC(=O)c5cccc(Cl)c5)nc4)c3cc2OC)CC1
• InChI: InChI=1S/C30H30ClN7O3/c1-3-37-11-13-38(14-12-37)10-5-15-41-27-18-25-24(17-26(27)40-2)29(34-20-33-25)35-23-8-9-28(32-19-23)36-30(39)21-6-4-7-22(31)16-21/h1,4,6-9,16-20H,5,10-15H2,2H3,(H,32,36,39)(H,33,34,35)
• InChIKey: NYECOMHWSMXJTQ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.07
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[[7-[3-(4-ethynylpiperazin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide?

The IUPAC name of 3-chloro-N-[5-[[7-[3-(4-ethynylpiperazin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide (CID 69308865) is 3-chloro-N-[5-[[7-[3-(4-ethynylpiperazin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide.

What is the SMILES notation for 3-chloro-N-[5-[[7-[3-(4-ethynylpiperazin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide?

The canonical SMILES for 3-chloro-N-[5-[[7-[3-(4-ethynylpiperazin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide is C#CN1CCN(CCCOc2cc3ncnc(Nc4ccc(NC(=O)c5cccc(Cl)c5)nc4)c3cc2OC)CC1.

What is the InChIKey of 3-chloro-N-[5-[[7-[3-(4-ethynylpiperazin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide?

The InChIKey is NYECOMHWSMXJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O3/c1-3-37-11-13-38(14-12-37)10-5-15-41-27-18-25-24(17-26(27)40-2)29(34-20-33-25)35-23-8-9-28(32-19-23)36-30(39)21-6-4-7-22(31)16-21/h1,4,6-9,16-20H,5,10-15H2,2H3,(H,32,36,39)(H,33,34,35).

What are the key properties of 3-chloro-N-[5-[[7-[3-(4-ethynylpiperazin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide?

3-chloro-N-[5-[[7-[3-(4-ethynylpiperazin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide has a molecular weight of 572.07 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[5-[[7-[3-(4-ethynylpiperazin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide is sourced from PubChem (CID 69308865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).