ethane;3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile

C22H25BN6OS — CID 143656210

About ethane;3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile

ethane;3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile (PubChem CID 143656210) has the molecular formula C22H25BN6OS and a molecular weight of 432.36 g/mol. Its IUPAC name is ethane;3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile.

Molecular Properties

• Compound Name: ethane;3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile
• PubChem CID: 143656210
• Molecular Formula: C22H25BN6OS
• Molecular Weight: 432.36 g/mol
• Exact Mass: 432.19
• IUPAC Name: ethane;3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile
• SMILES: CC.Cc1cc(Nc2cc(C3CCCB(C#N)C3)nc3c(-c4ccoc4)cnn23)sn1
• InChI: InChI=1S/C20H19BN6OS.C2H6/c1-13-7-19(29-26-13)25-18-8-17(14-3-2-5-21(9-14)12-22)24-20-16(10-23-27(18)20)15-4-6-28-11-15;1-2/h4,6-8,10-11,14,25H,2-3,5,9H2,1H3;1-2H3
• InChIKey: CWNVJZAALCIQNQ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 92.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.36
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
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 ethane;3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile?

The IUPAC name of ethane;3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile (CID 143656210) is ethane;3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile.

What is the SMILES notation for ethane;3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile?

The canonical SMILES for ethane;3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile is CC.Cc1cc(Nc2cc(C3CCCB(C#N)C3)nc3c(-c4ccoc4)cnn23)sn1.

What is the InChIKey of ethane;3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile?

The InChIKey is CWNVJZAALCIQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BN6OS.C2H6/c1-13-7-19(29-26-13)25-18-8-17(14-3-2-5-21(9-14)12-22)24-20-16(10-23-27(18)20)15-4-6-28-11-15;1-2/h4,6-8,10-11,14,25H,2-3,5,9H2,1H3;1-2H3.

What are the key properties of ethane;3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile?

ethane;3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile has a molecular weight of 432.36 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile is sourced from PubChem (CID 143656210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).