[(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate

C27H31FN7O6P — CID 10008707

About [(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate

[(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate (PubChem CID 10008707) has the molecular formula C27H31FN7O6P and a molecular weight of 599.56 g/mol. Its IUPAC name is [(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate
• PubChem CID: 10008707
• Molecular Formula: C27H31FN7O6P
• Molecular Weight: 599.56 g/mol
• Exact Mass: 599.21
• IUPAC Name: [(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate
• SMILES: O=C(Cc1cc(Nc2ncnc3cc(OCCCN4CCC[C@H]4COP(=O)(O)O)ccc23)n[nH]1)Nc1cccc(F)c1
• InChI: InChI=1S/C27H31FN7O6P/c28-18-4-1-5-19(12-18)31-26(36)14-20-13-25(34-33-20)32-27-23-8-7-22(15-24(23)29-17-30-27)40-11-3-10-35-9-2-6-21(35)16-41-42(37,38)39/h1,4-5,7-8,12-13,15,17,21H,2-3,6,9-11,14,16H2,(H,31,36)(H2,37,38,39)(H2,29,30,32,33,34)/t21-/m0/s1
• InChIKey: DFACNMGLGARRJJ-NRFANRHFSA-N
• XLogP: 3.76
• TPSA: 174.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.56
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 [(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate (CID 10008707) is [(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate is O=C(Cc1cc(Nc2ncnc3cc(OCCCN4CCC[C@H]4COP(=O)(O)O)ccc23)n[nH]1)Nc1cccc(F)c1.

What is the InChIKey of [(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate?

The InChIKey is DFACNMGLGARRJJ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31FN7O6P/c28-18-4-1-5-19(12-18)31-26(36)14-20-13-25(34-33-20)32-27-23-8-7-22(15-24(23)29-17-30-27)40-11-3-10-35-9-2-6-21(35)16-41-42(37,38)39/h1,4-5,7-8,12-13,15,17,21H,2-3,6,9-11,14,16H2,(H,31,36)(H2,37,38,39)(H2,29,30,32,33,34)/t21-/m0/s1.

What are the key properties of [(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate?

[(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate has a molecular weight of 599.56 g/mol, XLogP of 3.76, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 10008707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).