1-[(2S,4R)-4-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-methylpyrrolidin-1-yl]prop-2-en-1-one

C19H23N7O2 — CID 156807365

About 1-[(2S,4R)-4-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[(2S,4R)-4-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 156807365) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[(2S,4R)-4-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R)-4-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 156807365
• Molecular Formula: C19H23N7O2
• Molecular Weight: 381.44 g/mol
• Exact Mass: 381.19
• IUPAC Name: 1-[(2S,4R)-4-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Oc2nc(Nc3cnn(CC)c3)nc3[nH]ccc23)C[C@@H]1C
• InChI: InChI=1S/C19H23N7O2/c1-4-16(27)26-11-14(8-12(26)3)28-18-15-6-7-20-17(15)23-19(24-18)22-13-9-21-25(5-2)10-13/h4,6-7,9-10,12,14H,1,5,8,11H2,2-3H3,(H2,20,22,23,24)/t12-,14+/m0/s1
• InChIKey: HXEVXIKMZLKJSO-GXTWGEPZSA-N
• XLogP: 2.47
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.44
LogP ≤ 5	2.47
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-[(2S,4R)-4-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S,4R)-4-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 156807365) is 1-[(2S,4R)-4-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-methylpyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2S,4R)-4-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-methylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Oc2nc(Nc3cnn(CC)c3)nc3[nH]ccc23)C[C@@H]1C.

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

The InChIKey is HXEVXIKMZLKJSO-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-4-16(27)26-11-14(8-12(26)3)28-18-15-6-7-20-17(15)23-19(24-18)22-13-9-21-25(5-2)10-13/h4,6-7,9-10,12,14H,1,5,8,11H2,2-3H3,(H2,20,22,23,24)/t12-,14+/m0/s1.

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

1-[(2S,4R)-4-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 381.44 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-4-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156807365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).