1-[(3R,4S)-4-fluoro-3-[[2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

C17H17FN6O3 — CID 142615162

About 1-[(3R,4S)-4-fluoro-3-[[2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

1-[(3R,4S)-4-fluoro-3-[[2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 142615162) has the molecular formula C17H17FN6O3 and a molecular weight of 372.36 g/mol. Its IUPAC name is 1-[(3R,4S)-4-fluoro-3-[[2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-4-fluoro-3-[[2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 142615162
• Molecular Formula: C17H17FN6O3
• Molecular Weight: 372.36 g/mol
• Exact Mass: 372.13
• IUPAC Name: 1-[(3R,4S)-4-fluoro-3-[[2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](F)[C@H](Oc2nc(Nc3cnoc3)nc3[nH]ccc23)C1
• InChI: InChI=1S/C17H17FN6O3/c1-2-14(25)24-6-4-12(18)13(8-24)27-16-11-3-5-19-15(11)22-17(23-16)21-10-7-20-26-9-10/h2-3,5,7,9,12-13H,1,4,6,8H2,(H2,19,21,22,23)/t12-,13+/m0/s1
• InChIKey: SWPIHBPVVYEOLI-QWHCGFSZSA-N
• XLogP: 2.19
• TPSA: 109.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.36
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-fluoro-3-[[2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R,4S)-4-fluoro-3-[[2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 142615162) is 1-[(3R,4S)-4-fluoro-3-[[2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R,4S)-4-fluoro-3-[[2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R,4S)-4-fluoro-3-[[2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](F)[C@H](Oc2nc(Nc3cnoc3)nc3[nH]ccc23)C1.

What is the InChIKey of 1-[(3R,4S)-4-fluoro-3-[[2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is SWPIHBPVVYEOLI-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H17FN6O3/c1-2-14(25)24-6-4-12(18)13(8-24)27-16-11-3-5-19-15(11)22-17(23-16)21-10-7-20-26-9-10/h2-3,5,7,9,12-13H,1,4,6,8H2,(H2,19,21,22,23)/t12-,13+/m0/s1.

What are the key properties of 1-[(3R,4S)-4-fluoro-3-[[2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?

1-[(3R,4S)-4-fluoro-3-[[2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 372.36 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-fluoro-3-[[2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142615162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).