ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate

C34H47N9O5 — CID 177160976

About ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate

ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 177160976) has the molecular formula C34H47N9O5 and a molecular weight of 661.81 g/mol. Its IUPAC name is ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 177160976
• Molecular Formula: C34H47N9O5
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.37
• IUPAC Name: ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: CC.CC(C)n1nc(-c2noc(C3CCCC3)c2-c2ncc(C3CCN(C(=O)OCC(=O)OC(C)(C)C)CC3)cn2)c2c(N)ncnc21
• InChI: InChI=1S/C32H41N9O5.C2H6/c1-18(2)41-30-24(28(33)36-17-37-30)25(38-41)26-23(27(46-39-26)20-8-6-7-9-20)29-34-14-21(15-35-29)19-10-12-40(13-11-19)31(43)44-16-22(42)45-32(3,4)5;1-2/h14-15,17-20H,6-13,16H2,1-5H3,(H2,33,36,37);1-2H3
• InChIKey: JBNIGSWIBREMMY-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 177.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.81
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate?

The IUPAC name of ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate (CID 177160976) is ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate is CC.CC(C)n1nc(-c2noc(C3CCCC3)c2-c2ncc(C3CCN(C(=O)OCC(=O)OC(C)(C)C)CC3)cn2)c2c(N)ncnc21.

What is the InChIKey of ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is JBNIGSWIBREMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N9O5.C2H6/c1-18(2)41-30-24(28(33)36-17-37-30)25(38-41)26-23(27(46-39-26)20-8-6-7-9-20)29-34-14-21(15-35-29)19-10-12-40(13-11-19)31(43)44-16-22(42)45-32(3,4)5;1-2/h14-15,17-20H,6-13,16H2,1-5H3,(H2,33,36,37);1-2H3.

What are the key properties of ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate?

ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 661.81 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 177160976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).