1-[(3R)-3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one

C₁₆H₂₁N₅O — CID 118115612

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

1-[(3R)-3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118115612) has the molecular formula C₁₆H₂₁N₅O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[(3R)-3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 118115612
• Molecular Formula: C₁₆H₂₁N₅O
• Molecular Weight: 299.38 g/mol
• Exact Mass: 299.17
• IUPAC Name: 1-[(3R)-3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CC)c23)C1
• InChI: InChI=1S/C16H21N5O/c1-3-11-8-17-15-14(11)16(19-10-18-15)20-12-6-5-7-21(9-12)13(22)4-2/h4,8,10,12H,2-3,5-7,9H2,1H3,(H2,17,18,19,20)/t12-/m1/s1
• InChIKey: UUBHWBQVQOIZDB-GFCCVEGCSA-N
• XLogP: 2.11
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.38
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (CID 118115612) is 1-[(3R)-3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(3R)-3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CC)c23)C1.

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

The InChIKey is UUBHWBQVQOIZDB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N5O/c1-3-11-8-17-15-14(11)16(19-10-18-15)20-12-6-5-7-21(9-12)13(22)4-2/h4,8,10,12H,2-3,5-7,9H2,1H3,(H2,17,18,19,20)/t12-/m1/s1.

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

1-[(3R)-3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 299.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118115612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118115612 — identifiers, structure, computed properties (public domain)

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