2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propan-2-ylamino]ethyl dihydrogen phosphate

C28H34F2N7O7P — CID 10372064

About 2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propan-2-ylamino]ethyl dihydrogen phosphate

2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propan-2-ylamino]ethyl dihydrogen phosphate (PubChem CID 10372064) has the molecular formula C28H34F2N7O7P and a molecular weight of 649.59 g/mol. Its IUPAC name is 2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propan-2-ylamino]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propan-2-ylamino]ethyl dihydrogen phosphate
• PubChem CID: 10372064
• Molecular Formula: C28H34F2N7O7P
• Molecular Weight: 649.59 g/mol
• Exact Mass: 649.22
• IUPAC Name: 2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propan-2-ylamino]ethyl dihydrogen phosphate
• SMILES: COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN(CCOP(=O)(O)O)C(C)C
• InChI: InChI=1S/C28H34F2N7O7P/c1-17(2)37(9-11-44-45(39,40)41)8-5-10-43-24-15-22-19(14-23(24)42-3)28(32-16-31-22)34-25-12-18(35-36-25)13-26(38)33-21-7-4-6-20(29)27(21)30/h4,6-7,12,14-17H,5,8-11,13H2,1-3H3,(H,33,38)(H2,39,40,41)(H2,31,32,34,35,36)
• InChIKey: APCYLZOBACQIIT-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 184.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.59
LogP ≤ 5	4.15
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-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propan-2-ylamino]ethyl dihydrogen phosphate?

The IUPAC name of 2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propan-2-ylamino]ethyl dihydrogen phosphate (CID 10372064) is 2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propan-2-ylamino]ethyl dihydrogen phosphate.

What is the SMILES notation for 2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propan-2-ylamino]ethyl dihydrogen phosphate?

The canonical SMILES for 2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propan-2-ylamino]ethyl dihydrogen phosphate is COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN(CCOP(=O)(O)O)C(C)C.

What is the InChIKey of 2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propan-2-ylamino]ethyl dihydrogen phosphate?

The InChIKey is APCYLZOBACQIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N7O7P/c1-17(2)37(9-11-44-45(39,40)41)8-5-10-43-24-15-22-19(14-23(24)42-3)28(32-16-31-22)34-25-12-18(35-36-25)13-26(38)33-21-7-4-6-20(29)27(21)30/h4,6-7,12,14-17H,5,8-11,13H2,1-3H3,(H,33,38)(H2,39,40,41)(H2,31,32,34,35,36).

What are the key properties of 2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propan-2-ylamino]ethyl dihydrogen phosphate?

2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propan-2-ylamino]ethyl dihydrogen phosphate has a molecular weight of 649.59 g/mol, XLogP of 4.15, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propan-2-ylamino]ethyl dihydrogen phosphate is sourced from PubChem (CID 10372064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).