1-[(3S,4R)-4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

C18H19FN6O2S — CID 142615183

About 1-[(3S,4R)-4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

1-[(3S,4R)-4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 142615183) has the molecular formula C18H19FN6O2S and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[(3S,4R)-4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 142615183
• Molecular Formula: C18H19FN6O2S
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.13
• IUPAC Name: 1-[(3S,4R)-4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-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(Nc3cc(C)ns3)nc3[nH]ccc23)C1
• InChI: InChI=1S/C18H19FN6O2S/c1-3-15(26)25-7-5-12(19)13(9-25)27-17-11-4-6-20-16(11)22-18(23-17)21-14-8-10(2)24-28-14/h3-4,6,8,12-13H,1,5,7,9H2,2H3,(H2,20,21,22,23)/t12-,13+/m1/s1
• InChIKey: NFABHXGDHDFKDI-OLZOCXBDSA-N
• XLogP: 2.97
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	2.97
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-[(3S,4R)-4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4R)-4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 142615183) is 1-[(3S,4R)-4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S,4R)-4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S,4R)-4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-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(Nc3cc(C)ns3)nc3[nH]ccc23)C1.

What is the InChIKey of 1-[(3S,4R)-4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is NFABHXGDHDFKDI-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H19FN6O2S/c1-3-15(26)25-7-5-12(19)13(9-25)27-17-11-4-6-20-16(11)22-18(23-17)21-14-8-10(2)24-28-14/h3-4,6,8,12-13H,1,5,7,9H2,2H3,(H2,20,21,22,23)/t12-,13+/m1/s1.

What are the key properties of 1-[(3S,4R)-4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?

1-[(3S,4R)-4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 402.46 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142615183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).