ethane;1-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-1,4-azaborinane-4-carbonitrile

C29H29BN6 — CID 144728039

About ethane;1-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-1,4-azaborinane-4-carbonitrile

ethane;1-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-1,4-azaborinane-4-carbonitrile (PubChem CID 144728039) has the molecular formula C29H29BN6 and a molecular weight of 472.41 g/mol. Its IUPAC name is ethane;1-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-1,4-azaborinane-4-carbonitrile.

Molecular Properties

• Compound Name: ethane;1-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-1,4-azaborinane-4-carbonitrile
• PubChem CID: 144728039
• Molecular Formula: C29H29BN6
• Molecular Weight: 472.41 g/mol
• Exact Mass: 472.25
• IUPAC Name: ethane;1-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-1,4-azaborinane-4-carbonitrile
• SMILES: CC.Cc1cc(-c2cnn3cc(-c4ccc(N5CCB(C#N)CC5)cc4)cnc23)c2ccccc2n1
• InChI: InChI=1S/C27H23BN6.C2H6/c1-19-14-24(23-4-2-3-5-26(23)32-19)25-16-31-34-17-21(15-30-27(25)34)20-6-8-22(9-7-20)33-12-10-28(18-29)11-13-33;1-2/h2-9,14-17H,10-13H2,1H3;1-2H3
• InChIKey: RZKJKPNNFVNMQR-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 70.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.41
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-1,4-azaborinane-4-carbonitrile?

The IUPAC name of ethane;1-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-1,4-azaborinane-4-carbonitrile (CID 144728039) is ethane;1-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-1,4-azaborinane-4-carbonitrile.

What is the SMILES notation for ethane;1-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-1,4-azaborinane-4-carbonitrile?

The canonical SMILES for ethane;1-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-1,4-azaborinane-4-carbonitrile is CC.Cc1cc(-c2cnn3cc(-c4ccc(N5CCB(C#N)CC5)cc4)cnc23)c2ccccc2n1.

What is the InChIKey of ethane;1-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-1,4-azaborinane-4-carbonitrile?

The InChIKey is RZKJKPNNFVNMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BN6.C2H6/c1-19-14-24(23-4-2-3-5-26(23)32-19)25-16-31-34-17-21(15-30-27(25)34)20-6-8-22(9-7-20)33-12-10-28(18-29)11-13-33;1-2/h2-9,14-17H,10-13H2,1H3;1-2H3.

What are the key properties of ethane;1-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-1,4-azaborinane-4-carbonitrile?

ethane;1-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-1,4-azaborinane-4-carbonitrile has a molecular weight of 472.41 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-1,4-azaborinane-4-carbonitrile is sourced from PubChem (CID 144728039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).