4-pyridin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one

C21H20N6O2 — CID 164977169

About 4-pyridin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one

4-pyridin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one (PubChem CID 164977169) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-pyridin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-pyridin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one
• PubChem CID: 164977169
• Molecular Formula: C21H20N6O2
• Molecular Weight: 388.43 g/mol
• Exact Mass: 388.16
• IUPAC Name: 4-pyridin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one
• SMILES: O=C(CCCc1ccccn1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
• InChI: InChI=1S/C21H20N6O2/c28-17(6-3-5-14-4-1-2-9-22-14)19-16-12-27(11-8-18(16)29-26-19)21-15-7-10-23-20(15)24-13-25-21/h1-2,4,7,9-10,13H,3,5-6,8,11-12H2,(H,23,24,25)
• InChIKey: ONKXKAVEQMWZBY-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.43
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one?

The IUPAC name of 4-pyridin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one (CID 164977169) is 4-pyridin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one.

What is the SMILES notation for 4-pyridin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one?

The canonical SMILES for 4-pyridin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one is O=C(CCCc1ccccn1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.

What is the InChIKey of 4-pyridin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one?

The InChIKey is ONKXKAVEQMWZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c28-17(6-3-5-14-4-1-2-9-22-14)19-16-12-27(11-8-18(16)29-26-19)21-15-7-10-23-20(15)24-13-25-21/h1-2,4,7,9-10,13H,3,5-6,8,11-12H2,(H,23,24,25).

What are the key properties of 4-pyridin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one?

4-pyridin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one has a molecular weight of 388.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pyridin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one is sourced from PubChem (CID 164977169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).