2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dimethyl phosphite

C28H35FN7O5P — CID 59011198

About 2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dimethyl phosphite

2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dimethyl phosphite (PubChem CID 59011198) has the molecular formula C28H35FN7O5P and a molecular weight of 599.60 g/mol. Its IUPAC name is 2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dimethyl phosphite.

Molecular Properties

• Compound Name: 2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dimethyl phosphite
• PubChem CID: 59011198
• Molecular Formula: C28H35FN7O5P
• Molecular Weight: 599.60 g/mol
• Exact Mass: 599.24
• IUPAC Name: 2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dimethyl phosphite
• SMILES: CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(OC)OC
• InChI: InChI=1S/C28H35FN7O5P/c1-4-36(12-14-41-42(38-2)39-3)11-6-13-40-23-9-10-24-25(18-23)30-19-31-28(24)33-26-16-22(34-35-26)17-27(37)32-21-8-5-7-20(29)15-21/h5,7-10,15-16,18-19H,4,6,11-14,17H2,1-3H3,(H,32,37)(H2,30,31,33,34,35)
• InChIKey: ZKPZXYCRFQUGIK-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 135.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
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-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dimethyl phosphite?

The IUPAC name of 2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dimethyl phosphite (CID 59011198) is 2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dimethyl phosphite.

What is the SMILES notation for 2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dimethyl phosphite?

The canonical SMILES for 2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dimethyl phosphite is CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(OC)OC.

What is the InChIKey of 2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dimethyl phosphite?

The InChIKey is ZKPZXYCRFQUGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN7O5P/c1-4-36(12-14-41-42(38-2)39-3)11-6-13-40-23-9-10-24-25(18-23)30-19-31-28(24)33-26-16-22(34-35-26)17-27(37)32-21-8-5-7-20(29)15-21/h5,7-10,15-16,18-19H,4,6,11-14,17H2,1-3H3,(H,32,37)(H2,30,31,33,34,35).

What are the key properties of 2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dimethyl phosphite?

2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dimethyl phosphite has a molecular weight of 599.60 g/mol, XLogP of 5.04, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dimethyl phosphite is sourced from PubChem (CID 59011198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).