tert-butyl 4-[4-[[7-(2-methoxy-4-methylsulfonylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C28H34N6O5S2 — CID 126495615

About tert-butyl 4-[4-[[7-(2-methoxy-4-methylsulfonylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[7-(2-methoxy-4-methylsulfonylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 126495615) has the molecular formula C28H34N6O5S2 and a molecular weight of 598.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[[7-(2-methoxy-4-methylsulfonylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[7-(2-methoxy-4-methylsulfonylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 126495615
• Molecular Formula: C28H34N6O5S2
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.20
• IUPAC Name: tert-butyl 4-[4-[[7-(2-methoxy-4-methylsulfonylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: COc1cc(S(C)(=O)=O)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12
• InChI: InChI=1S/C28H34N6O5S2/c1-17-24(21-8-7-20(41(6,36)37)13-22(21)38-5)25-23(40-17)15-29-26(32-25)31-18-14-30-34(16-18)19-9-11-33(12-10-19)27(35)39-28(2,3)4/h7-8,13-16,19H,9-12H2,1-6H3,(H,29,31,32)
• InChIKey: GJBDSEHKRYDTIY-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 128.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[7-(2-methoxy-4-methylsulfonylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[7-(2-methoxy-4-methylsulfonylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 126495615) is tert-butyl 4-[4-[[7-(2-methoxy-4-methylsulfonylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[7-(2-methoxy-4-methylsulfonylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[7-(2-methoxy-4-methylsulfonylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is COc1cc(S(C)(=O)=O)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12.

What is the InChIKey of tert-butyl 4-[4-[[7-(2-methoxy-4-methylsulfonylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is GJBDSEHKRYDTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5S2/c1-17-24(21-8-7-20(41(6,36)37)13-22(21)38-5)25-23(40-17)15-29-26(32-25)31-18-14-30-34(16-18)19-9-11-33(12-10-19)27(35)39-28(2,3)4/h7-8,13-16,19H,9-12H2,1-6H3,(H,29,31,32).

What are the key properties of tert-butyl 4-[4-[[7-(2-methoxy-4-methylsulfonylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[7-(2-methoxy-4-methylsulfonylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 598.75 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[7-(2-methoxy-4-methylsulfonylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126495615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).