[2-[[4-[[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxymethyl]cyclopropyl]methyl dihydrogen phosphate

C25H23ClFN6O7P — CID 57447208

About [2-[[4-[[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxymethyl]cyclopropyl]methyl dihydrogen phosphate

[2-[[4-[[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxymethyl]cyclopropyl]methyl dihydrogen phosphate (PubChem CID 57447208) has the molecular formula C25H23ClFN6O7P and a molecular weight of 604.92 g/mol. Its IUPAC name is [2-[[4-[[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxymethyl]cyclopropyl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[[4-[[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxymethyl]cyclopropyl]methyl dihydrogen phosphate
• PubChem CID: 57447208
• Molecular Formula: C25H23ClFN6O7P
• Molecular Weight: 604.92 g/mol
• Exact Mass: 604.10
• IUPAC Name: [2-[[4-[[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxymethyl]cyclopropyl]methyl dihydrogen phosphate
• SMILES: COc1cc2c(Nc3cnc(NC(=O)c4ccc(F)c(Cl)c4)nc3)ncnc2cc1OCC1CC1COP(=O)(O)O
• InChI: InChI=1S/C25H23ClFN6O7P/c1-38-21-6-17-20(7-22(21)39-10-14-4-15(14)11-40-41(35,36)37)30-12-31-23(17)32-16-8-28-25(29-9-16)33-24(34)13-2-3-19(27)18(26)5-13/h2-3,5-9,12,14-15H,4,10-11H2,1H3,(H,30,31,32)(H2,35,36,37)(H,28,29,33,34)
• InChIKey: UTWMPYIVMCJCQH-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 177.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.92
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxymethyl]cyclopropyl]methyl dihydrogen phosphate?

The IUPAC name of [2-[[4-[[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxymethyl]cyclopropyl]methyl dihydrogen phosphate (CID 57447208) is [2-[[4-[[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxymethyl]cyclopropyl]methyl dihydrogen phosphate.

What is the SMILES notation for [2-[[4-[[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxymethyl]cyclopropyl]methyl dihydrogen phosphate?

The canonical SMILES for [2-[[4-[[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxymethyl]cyclopropyl]methyl dihydrogen phosphate is COc1cc2c(Nc3cnc(NC(=O)c4ccc(F)c(Cl)c4)nc3)ncnc2cc1OCC1CC1COP(=O)(O)O.

What is the InChIKey of [2-[[4-[[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxymethyl]cyclopropyl]methyl dihydrogen phosphate?

The InChIKey is UTWMPYIVMCJCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN6O7P/c1-38-21-6-17-20(7-22(21)39-10-14-4-15(14)11-40-41(35,36)37)30-12-31-23(17)32-16-8-28-25(29-9-16)33-24(34)13-2-3-19(27)18(26)5-13/h2-3,5-9,12,14-15H,4,10-11H2,1H3,(H,30,31,32)(H2,35,36,37)(H,28,29,33,34).

What are the key properties of [2-[[4-[[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxymethyl]cyclopropyl]methyl dihydrogen phosphate?

[2-[[4-[[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxymethyl]cyclopropyl]methyl dihydrogen phosphate has a molecular weight of 604.92 g/mol, XLogP of 4.34, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]amino]-6-methoxyquinazolin-7-yl]oxymethyl]cyclopropyl]methyl dihydrogen phosphate is sourced from PubChem (CID 57447208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).