(3R)-3-[4-amino-6-tert-butyl-3-[5-(pyridin-2-ylcarbamoyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

C25H28N8O3S — CID 175094512

About (3R)-3-[4-amino-6-tert-butyl-3-[5-(pyridin-2-ylcarbamoyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

(3R)-3-[4-amino-6-tert-butyl-3-[5-(pyridin-2-ylcarbamoyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 175094512) has the molecular formula C25H28N8O3S and a molecular weight of 520.62 g/mol. Its IUPAC name is (3R)-3-[4-amino-6-tert-butyl-3-[5-(pyridin-2-ylcarbamoyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[4-amino-6-tert-butyl-3-[5-(pyridin-2-ylcarbamoyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
• PubChem CID: 175094512
• Molecular Formula: C25H28N8O3S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.20
• IUPAC Name: (3R)-3-[4-amino-6-tert-butyl-3-[5-(pyridin-2-ylcarbamoyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
• SMILES: CC(C)(C)c1nc(N)c2c(-c3ccc(C(=O)Nc4ccccn4)s3)nn([C@@H]3CCCN(C(=O)O)C3)c2n1
• InChI: InChI=1S/C25H28N8O3S/c1-25(2,3)23-29-20(26)18-19(15-9-10-16(37-15)22(34)28-17-8-4-5-11-27-17)31-33(21(18)30-23)14-7-6-12-32(13-14)24(35)36/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,35,36)(H2,26,29,30)(H,27,28,34)/t14-/m1/s1
• InChIKey: CVOMNFPOBRYDDW-CQSZACIVSA-N
• XLogP: 4.40
• TPSA: 152.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-6-tert-butyl-3-[5-(pyridin-2-ylcarbamoyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[4-amino-6-tert-butyl-3-[5-(pyridin-2-ylcarbamoyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (CID 175094512) is (3R)-3-[4-amino-6-tert-butyl-3-[5-(pyridin-2-ylcarbamoyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[4-amino-6-tert-butyl-3-[5-(pyridin-2-ylcarbamoyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[4-amino-6-tert-butyl-3-[5-(pyridin-2-ylcarbamoyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is CC(C)(C)c1nc(N)c2c(-c3ccc(C(=O)Nc4ccccn4)s3)nn([C@@H]3CCCN(C(=O)O)C3)c2n1.

What is the InChIKey of (3R)-3-[4-amino-6-tert-butyl-3-[5-(pyridin-2-ylcarbamoyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?

The InChIKey is CVOMNFPOBRYDDW-CQSZACIVSA-N. The full InChI is InChI=1S/C25H28N8O3S/c1-25(2,3)23-29-20(26)18-19(15-9-10-16(37-15)22(34)28-17-8-4-5-11-27-17)31-33(21(18)30-23)14-7-6-12-32(13-14)24(35)36/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,35,36)(H2,26,29,30)(H,27,28,34)/t14-/m1/s1.

What are the key properties of (3R)-3-[4-amino-6-tert-butyl-3-[5-(pyridin-2-ylcarbamoyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?

(3R)-3-[4-amino-6-tert-butyl-3-[5-(pyridin-2-ylcarbamoyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 520.62 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-amino-6-tert-butyl-3-[5-(pyridin-2-ylcarbamoyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175094512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).