3-aminooxy-1-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one

C19H21ClFN7O3 — CID 122518694

About 3-aminooxy-1-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one

3-aminooxy-1-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 122518694) has the molecular formula C19H21ClFN7O3 and a molecular weight of 449.87 g/mol. Its IUPAC name is 3-aminooxy-1-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: 3-aminooxy-1-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one
• PubChem CID: 122518694
• Molecular Formula: C19H21ClFN7O3
• Molecular Weight: 449.87 g/mol
• Exact Mass: 449.14
• IUPAC Name: 3-aminooxy-1-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one
• SMILES: NOCC(O)C(=O)N1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C19H21ClFN7O3/c20-10-4-12-13(6-24-16(12)23-5-10)17-25-7-14(21)18(27-17)26-11-2-1-3-28(8-11)19(30)15(29)9-31-22/h4-7,11,15,29H,1-3,8-9,22H2,(H,23,24)(H,25,26,27)/t11-,15?/m0/s1
• InChIKey: QNSOUIKSGOJGAC-VPHXOMNUSA-N
• XLogP: 1.47
• TPSA: 142.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.87
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminooxy-1-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one?

The IUPAC name of 3-aminooxy-1-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one (CID 122518694) is 3-aminooxy-1-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one.

What is the SMILES notation for 3-aminooxy-1-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one?

The canonical SMILES for 3-aminooxy-1-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one is NOCC(O)C(=O)N1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of 3-aminooxy-1-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one?

The InChIKey is QNSOUIKSGOJGAC-VPHXOMNUSA-N. The full InChI is InChI=1S/C19H21ClFN7O3/c20-10-4-12-13(6-24-16(12)23-5-10)17-25-7-14(21)18(27-17)26-11-2-1-3-28(8-11)19(30)15(29)9-31-22/h4-7,11,15,29H,1-3,8-9,22H2,(H,23,24)(H,25,26,27)/t11-,15?/m0/s1.

What are the key properties of 3-aminooxy-1-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one?

3-aminooxy-1-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 449.87 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminooxy-1-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 122518694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).