N-[3-[[5-cyano-2-[(1-ethenylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclobutyl]prop-2-enamide

C19H18N8O2 — CID 163656999

About N-[3-[[5-cyano-2-[(1-ethenylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclobutyl]prop-2-enamide

N-[3-[[5-cyano-2-[(1-ethenylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclobutyl]prop-2-enamide (PubChem CID 163656999) has the molecular formula C19H18N8O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is N-[3-[[5-cyano-2-[(1-ethenylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclobutyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-cyano-2-[(1-ethenylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclobutyl]prop-2-enamide
• PubChem CID: 163656999
• Molecular Formula: C19H18N8O2
• Molecular Weight: 390.41 g/mol
• Exact Mass: 390.16
• IUPAC Name: N-[3-[[5-cyano-2-[(1-ethenylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclobutyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CC(Oc2nc(Nc3cnn(C=C)c3)nc3[nH]cc(C#N)c23)C1
• InChI: InChI=1S/C19H18N8O2/c1-3-15(28)23-12-5-14(6-12)29-18-16-11(7-20)8-21-17(16)25-19(26-18)24-13-9-22-27(4-2)10-13/h3-4,8-10,12,14H,1-2,5-6H2,(H,23,28)(H2,21,24,25,26)
• InChIKey: IRCHWHLRVYKDMO-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 133.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.41
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyano-2-[(1-ethenylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclobutyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-cyano-2-[(1-ethenylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclobutyl]prop-2-enamide (CID 163656999) is N-[3-[[5-cyano-2-[(1-ethenylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclobutyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-cyano-2-[(1-ethenylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclobutyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-cyano-2-[(1-ethenylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclobutyl]prop-2-enamide is C=CC(=O)NC1CC(Oc2nc(Nc3cnn(C=C)c3)nc3[nH]cc(C#N)c23)C1.

What is the InChIKey of N-[3-[[5-cyano-2-[(1-ethenylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclobutyl]prop-2-enamide?

The InChIKey is IRCHWHLRVYKDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O2/c1-3-15(28)23-12-5-14(6-12)29-18-16-11(7-20)8-21-17(16)25-19(26-18)24-13-9-22-27(4-2)10-13/h3-4,8-10,12,14H,1-2,5-6H2,(H,23,28)(H2,21,24,25,26).

What are the key properties of N-[3-[[5-cyano-2-[(1-ethenylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclobutyl]prop-2-enamide?

N-[3-[[5-cyano-2-[(1-ethenylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclobutyl]prop-2-enamide has a molecular weight of 390.41 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-cyano-2-[(1-ethenylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclobutyl]prop-2-enamide is sourced from PubChem (CID 163656999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).