2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate

C33H42N7O7P — CID 59268622

About 2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate

2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate (PubChem CID 59268622) has the molecular formula C33H42N7O7P and a molecular weight of 679.72 g/mol. Its IUPAC name is 2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate
• PubChem CID: 59268622
• Molecular Formula: C33H42N7O7P
• Molecular Weight: 679.72 g/mol
• Exact Mass: 679.29
• IUPAC Name: 2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate
• SMILES: COc1cc2c(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)ncnc2cc1OCCCN1CCN(CCOP(=O)(O)O)CC1
• InChI: InChI=1S/C33H42N7O7P/c1-45-30-22-28-29(23-31(30)46-20-5-14-39-15-17-40(18-16-39)19-21-47-48(42,43)44)35-24-36-32(28)34-13-12-25-8-10-27(11-9-25)38-33(41)37-26-6-3-2-4-7-26/h2-4,6-11,22-24H,5,12-21H2,1H3,(H,34,35,36)(H2,37,38,41)(H2,42,43,44)
• InChIKey: REZYSXKGSLXETC-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 170.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.72
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	5
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-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate?

The IUPAC name of 2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate (CID 59268622) is 2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate.

What is the SMILES notation for 2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate?

The canonical SMILES for 2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate is COc1cc2c(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)ncnc2cc1OCCCN1CCN(CCOP(=O)(O)O)CC1.

What is the InChIKey of 2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate?

The InChIKey is REZYSXKGSLXETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N7O7P/c1-45-30-22-28-29(23-31(30)46-20-5-14-39-15-17-40(18-16-39)19-21-47-48(42,43)44)35-24-36-32(28)34-13-12-25-8-10-27(11-9-25)38-33(41)37-26-6-3-2-4-7-26/h2-4,6-11,22-24H,5,12-21H2,1H3,(H,34,35,36)(H2,37,38,41)(H2,42,43,44).

What are the key properties of 2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate?

2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate has a molecular weight of 679.72 g/mol, XLogP of 4.43, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 59268622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).