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

C₁₇H₂₃N₅O₂ — CID 118115588

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

1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118115588) has the molecular formula C₁₇H₂₃N₅O₂ and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-(2-methoxyethyl)-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-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 118115588
• Molecular Formula: C₁₇H₂₃N₅O₂
• Molecular Weight: 329.40 g/mol
• Exact Mass: 329.19
• IUPAC Name: 1-[(3R)-3-[[5-(2-methoxyethyl)-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(CCOC)c23)C1
• InChI: InChI=1S/C17H23N5O2/c1-3-14(23)22-7-4-5-13(10-22)21-17-15-12(6-8-24-2)9-18-16(15)19-11-20-17/h3,9,11,13H,1,4-8,10H2,2H3,(H2,18,19,20,21)/t13-/m1/s1
• InChIKey: NPMGQKLTTYASDQ-CYBMUJFWSA-N
• XLogP: 1.74
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.40
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2-methoxyethyl)-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-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 118115588) is 1-[(3R)-3-[[5-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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(CCOC)c23)C1.

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

The InChIKey is NPMGQKLTTYASDQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-3-14(23)22-7-4-5-13(10-22)21-17-15-12(6-8-24-2)9-18-16(15)19-11-20-17/h3,9,11,13H,1,4-8,10H2,2H3,(H2,18,19,20,21)/t13-/m1/s1.

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

1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 329.40 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118115588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118115588 — identifiers, structure, computed properties (public domain)

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