[1-[3-[4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate

C32H39N6O6P — CID 59268791

About [1-[3-[4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate

[1-[3-[4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate (PubChem CID 59268791) has the molecular formula C32H39N6O6P and a molecular weight of 634.67 g/mol. Its IUPAC name is [1-[3-[4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-[3-[4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate
• PubChem CID: 59268791
• Molecular Formula: C32H39N6O6P
• Molecular Weight: 634.67 g/mol
• Exact Mass: 634.27
• IUPAC Name: [1-[3-[4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate
• SMILES: O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3cc(OCCCN4CCC(COP(=O)(O)O)CC4)ccc23)cc1
• InChI: InChI=1S/C32H39N6O6P/c39-32(36-26-5-2-1-3-6-26)37-27-9-7-24(8-10-27)13-16-33-31-29-12-11-28(21-30(29)34-23-35-31)43-20-4-17-38-18-14-25(15-19-38)22-44-45(40,41)42/h1-3,5-12,21,23,25H,4,13-20,22H2,(H,33,34,35)(H2,36,37,39)(H2,40,41,42)
• InChIKey: BDHDVPSPQMJSPC-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 158.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.67
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 [1-[3-[4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate?

The IUPAC name of [1-[3-[4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate (CID 59268791) is [1-[3-[4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate.

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

The canonical SMILES for [1-[3-[4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate is O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3cc(OCCCN4CCC(COP(=O)(O)O)CC4)ccc23)cc1.

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

The InChIKey is BDHDVPSPQMJSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N6O6P/c39-32(36-26-5-2-1-3-6-26)37-27-9-7-24(8-10-27)13-16-33-31-29-12-11-28(21-30(29)34-23-35-31)43-20-4-17-38-18-14-25(15-19-38)22-44-45(40,41)42/h1-3,5-12,21,23,25H,4,13-20,22H2,(H,33,34,35)(H2,36,37,39)(H2,40,41,42).

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

[1-[3-[4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate has a molecular weight of 634.67 g/mol, XLogP of 5.52, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 59268791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).