3-[(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]boretane-1-carbonitrile

C20H23BN6O2 — CID 168923478

About 3-[(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]boretane-1-carbonitrile

3-[(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]boretane-1-carbonitrile (PubChem CID 168923478) has the molecular formula C20H23BN6O2 and a molecular weight of 390.26 g/mol. Its IUPAC name is 3-[(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]boretane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]boretane-1-carbonitrile
• PubChem CID: 168923478
• Molecular Formula: C20H23BN6O2
• Molecular Weight: 390.26 g/mol
• Exact Mass: 390.20
• IUPAC Name: 3-[(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]boretane-1-carbonitrile
• SMILES: N#CB1CC(COc2nc(N3CCOCC3)nc3c2CCN3c2cccnc2)C1
• InChI: InChI=1S/C20H23BN6O2/c22-14-21-10-15(11-21)13-29-19-17-3-5-27(16-2-1-4-23-12-16)18(17)24-20(25-19)26-6-8-28-9-7-26/h1-2,4,12,15H,3,5-11,13H2
• InChIKey: KLIYLRPMDCAXAR-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 87.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.26
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]boretane-1-carbonitrile?

The IUPAC name of 3-[(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]boretane-1-carbonitrile (CID 168923478) is 3-[(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]boretane-1-carbonitrile.

What is the SMILES notation for 3-[(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]boretane-1-carbonitrile?

The canonical SMILES for 3-[(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]boretane-1-carbonitrile is N#CB1CC(COc2nc(N3CCOCC3)nc3c2CCN3c2cccnc2)C1.

What is the InChIKey of 3-[(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]boretane-1-carbonitrile?

The InChIKey is KLIYLRPMDCAXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN6O2/c22-14-21-10-15(11-21)13-29-19-17-3-5-27(16-2-1-4-23-12-16)18(17)24-20(25-19)26-6-8-28-9-7-26/h1-2,4,12,15H,3,5-11,13H2.

What are the key properties of 3-[(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]boretane-1-carbonitrile?

3-[(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]boretane-1-carbonitrile has a molecular weight of 390.26 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]boretane-1-carbonitrile is sourced from PubChem (CID 168923478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).