5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile

C18H12ClN7O2 — CID 126562613

About 5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile

5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile (PubChem CID 126562613) has the molecular formula C18H12ClN7O2 and a molecular weight of 393.79 g/mol. Its IUPAC name is 5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile
• PubChem CID: 126562613
• Molecular Formula: C18H12ClN7O2
• Molecular Weight: 393.79 g/mol
• Exact Mass: 393.07
• IUPAC Name: 5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile
• SMILES: CCc1[nH]c2nc(Oc3cncc(C#N)c3)nc(Oc3cncnc3)c2c1Cl
• InChI: InChI=1S/C18H12ClN7O2/c1-2-13-15(19)14-16(24-13)25-18(28-11-3-10(4-20)5-21-6-11)26-17(14)27-12-7-22-9-23-8-12/h3,5-9H,2H2,1H3,(H,24,25,26)
• InChIKey: NXAWOIKCJARCIS-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 122.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.79
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile?

The IUPAC name of 5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile (CID 126562613) is 5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile?

The canonical SMILES for 5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile is CCc1[nH]c2nc(Oc3cncc(C#N)c3)nc(Oc3cncnc3)c2c1Cl.

What is the InChIKey of 5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile?

The InChIKey is NXAWOIKCJARCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN7O2/c1-2-13-15(19)14-16(24-13)25-18(28-11-3-10(4-20)5-21-6-11)26-17(14)27-12-7-22-9-23-8-12/h3,5-9H,2H2,1H3,(H,24,25,26).

What are the key properties of 5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile?

5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile has a molecular weight of 393.79 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 126562613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).