4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile

C21H19FN6O — CID 163884996

About 4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile

4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile (PubChem CID 163884996) has the molecular formula C21H19FN6O and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile
• PubChem CID: 163884996
• Molecular Formula: C21H19FN6O
• Molecular Weight: 390.42 g/mol
• Exact Mass: 390.16
• IUPAC Name: 4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile
• SMILES: C=CN(c1ncnc2[nH]ccc12)C1CCN(C(=O)c2ccc(C#N)c(F)c2)CC1
• InChI: InChI=1S/C21H19FN6O/c1-2-28(20-17-5-8-24-19(17)25-13-26-20)16-6-9-27(10-7-16)21(29)14-3-4-15(12-23)18(22)11-14/h2-5,8,11,13,16H,1,6-7,9-10H2,(H,24,25,26)
• InChIKey: PWOOWDXDTZGUES-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.42
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile (CID 163884996) is 4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile is C=CN(c1ncnc2[nH]ccc12)C1CCN(C(=O)c2ccc(C#N)c(F)c2)CC1.

What is the InChIKey of 4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile?

The InChIKey is PWOOWDXDTZGUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O/c1-2-28(20-17-5-8-24-19(17)25-13-26-20)16-6-9-27(10-7-16)21(29)14-3-4-15(12-23)18(22)11-14/h2-5,8,11,13,16H,1,6-7,9-10H2,(H,24,25,26).

What are the key properties of 4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile?

4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile has a molecular weight of 390.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[ethenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-2-fluorobenzonitrile is sourced from PubChem (CID 163884996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).