2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carbonitrile

C25H24N10O — CID 90467298

About 2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 90467298) has the molecular formula C25H24N10O and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 90467298
• Molecular Formula: C25H24N10O
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.21
• IUPAC Name: 2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N3CCN(c4ncccc4C#N)CC3)ncnc21
• InChI: InChI=1S/C25H24N10O/c1-15(2)35-24-20(21(32-35)16-5-6-19-18(12-16)31-25(27)36-19)23(29-14-30-24)34-10-8-33(9-11-34)22-17(13-26)4-3-7-28-22/h3-7,12,14-15H,8-11H2,1-2H3,(H2,27,31)
• InChIKey: YBCAXCANTBMGSE-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 138.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carbonitrile (CID 90467298) is 2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carbonitrile is CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N3CCN(c4ncccc4C#N)CC3)ncnc21.

What is the InChIKey of 2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is YBCAXCANTBMGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N10O/c1-15(2)35-24-20(21(32-35)16-5-6-19-18(12-16)31-25(27)36-19)23(29-14-30-24)34-10-8-33(9-11-34)22-17(13-26)4-3-7-28-22/h3-7,12,14-15H,8-11H2,1-2H3,(H2,27,31).

What are the key properties of 2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carbonitrile?

2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 480.54 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 90467298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).