2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid

C24H28N10O5 — CID 177161013

About 2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid

2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid (PubChem CID 177161013) has the molecular formula C24H28N10O5 and a molecular weight of 536.55 g/mol. Its IUPAC name is 2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid
• PubChem CID: 177161013
• Molecular Formula: C24H28N10O5
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.22
• IUPAC Name: 2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid
• SMILES: CC(C)n1nc(-c2noc(C3CC3)c2-c2cn(C3CCN(C(=O)OCC(=O)O)CC3)nn2)c2c(N)ncnc21
• InChI: InChI=1S/C24H28N10O5/c1-12(2)34-23-18(22(25)26-11-27-23)19(29-34)20-17(21(39-30-20)13-3-4-13)15-9-33(31-28-15)14-5-7-32(8-6-14)24(37)38-10-16(35)36/h9,11-14H,3-8,10H2,1-2H3,(H,35,36)(H2,25,26,27)
• InChIKey: PJXMEYCJMQDALL-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 193.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid?

The IUPAC name of 2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid (CID 177161013) is 2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid.

What is the SMILES notation for 2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid?

The canonical SMILES for 2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid is CC(C)n1nc(-c2noc(C3CC3)c2-c2cn(C3CCN(C(=O)OCC(=O)O)CC3)nn2)c2c(N)ncnc21.

What is the InChIKey of 2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid?

The InChIKey is PJXMEYCJMQDALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N10O5/c1-12(2)34-23-18(22(25)26-11-27-23)19(29-34)20-17(21(39-30-20)13-3-4-13)15-9-33(31-28-15)14-5-7-32(8-6-14)24(37)38-10-16(35)36/h9,11-14H,3-8,10H2,1-2H3,(H,35,36)(H2,25,26,27).

What are the key properties of 2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid?

2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid has a molecular weight of 536.55 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid is sourced from PubChem (CID 177161013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).