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

C18H20FN7O2 — CID 142615141

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

1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 142615141) has the molecular formula C18H20FN7O2 and a molecular weight of 385.40 g/mol. Its IUPAC name is 1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 142615141
• Molecular Formula: C18H20FN7O2
• Molecular Weight: 385.40 g/mol
• Exact Mass: 385.17
• IUPAC Name: 1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](F)[C@@H](Nc2nc(Nc3cnoc3)nc3[nH]cc(C)c23)C1
• InChI: InChI=1S/C18H20FN7O2/c1-3-14(27)26-5-4-12(19)13(8-26)23-17-15-10(2)6-20-16(15)24-18(25-17)22-11-7-21-28-9-11/h3,6-7,9,12-13H,1,4-5,8H2,2H3,(H3,20,22,23,24,25)/t12-,13+/m1/s1
• InChIKey: HZFQEZSJFVDTDI-OLZOCXBDSA-N
• XLogP: 2.53
• TPSA: 111.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.40
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
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-[[5-methyl-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 142615141) is 1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](F)[C@@H](Nc2nc(Nc3cnoc3)nc3[nH]cc(C)c23)C1.

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

The InChIKey is HZFQEZSJFVDTDI-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H20FN7O2/c1-3-14(27)26-5-4-12(19)13(8-26)23-17-15-10(2)6-20-16(15)24-18(25-17)22-11-7-21-28-9-11/h3,6-7,9,12-13H,1,4-5,8H2,2H3,(H3,20,22,23,24,25)/t12-,13+/m1/s1.

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

1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 385.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-fluoro-3-[[5-methyl-2-(1,2-oxazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142615141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).