2-[5-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypentyl-ethylamino]ethyl dihydrogen phosphate

C30H36ClN6O7P — CID 10439321

About 2-[5-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypentyl-ethylamino]ethyl dihydrogen phosphate

2-[5-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypentyl-ethylamino]ethyl dihydrogen phosphate (PubChem CID 10439321) has the molecular formula C30H36ClN6O7P and a molecular weight of 659.08 g/mol. Its IUPAC name is 2-[5-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypentyl-ethylamino]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[5-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypentyl-ethylamino]ethyl dihydrogen phosphate
• PubChem CID: 10439321
• Molecular Formula: C30H36ClN6O7P
• Molecular Weight: 659.08 g/mol
• Exact Mass: 658.21
• IUPAC Name: 2-[5-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypentyl-ethylamino]ethyl dihydrogen phosphate
• SMILES: CCN(CCCCCOc1cc2ncnc(Nc3ccc(NC(=O)c4cccc(Cl)c4)nc3)c2cc1OC)CCOP(=O)(O)O
• InChI: InChI=1S/C30H36ClN6O7P/c1-3-37(13-15-44-45(39,40)41)12-5-4-6-14-43-27-18-25-24(17-26(27)42-2)29(34-20-33-25)35-23-10-11-28(32-19-23)36-30(38)21-8-7-9-22(31)16-21/h7-11,16-20H,3-6,12-15H2,1-2H3,(H,32,36,38)(H,33,34,35)(H2,39,40,41)
• InChIKey: CDKFGNWWZWJVJX-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 168.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.08
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypentyl-ethylamino]ethyl dihydrogen phosphate?

The IUPAC name of 2-[5-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypentyl-ethylamino]ethyl dihydrogen phosphate (CID 10439321) is 2-[5-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypentyl-ethylamino]ethyl dihydrogen phosphate.

What is the SMILES notation for 2-[5-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypentyl-ethylamino]ethyl dihydrogen phosphate?

The canonical SMILES for 2-[5-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypentyl-ethylamino]ethyl dihydrogen phosphate is CCN(CCCCCOc1cc2ncnc(Nc3ccc(NC(=O)c4cccc(Cl)c4)nc3)c2cc1OC)CCOP(=O)(O)O.

What is the InChIKey of 2-[5-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypentyl-ethylamino]ethyl dihydrogen phosphate?

The InChIKey is CDKFGNWWZWJVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN6O7P/c1-3-37(13-15-44-45(39,40)41)12-5-4-6-14-43-27-18-25-24(17-26(27)42-2)29(34-20-33-25)35-23-10-11-28(32-19-23)36-30(38)21-8-7-9-22(31)16-21/h7-11,16-20H,3-6,12-15H2,1-2H3,(H,32,36,38)(H,33,34,35)(H2,39,40,41).

What are the key properties of 2-[5-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypentyl-ethylamino]ethyl dihydrogen phosphate?

2-[5-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypentyl-ethylamino]ethyl dihydrogen phosphate has a molecular weight of 659.08 g/mol, XLogP of 5.66, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypentyl-ethylamino]ethyl dihydrogen phosphate is sourced from PubChem (CID 10439321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).