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

C27H31FN6O3S — CID 158174928

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

tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 158174928) has the molecular formula C27H31FN6O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 158174928
• Molecular Formula: C27H31FN6O3S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.22
• IUPAC Name: tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: [2H]c1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc2c(-c3ccc(F)cc3OC)c(C)sc12
• InChI: InChI=1S/C27H31FN6O3S/c1-16-23(20-7-6-17(28)12-21(20)36-5)24-22(38-16)14-29-25(32-24)31-18-13-30-34(15-18)19-8-10-33(11-9-19)26(35)37-27(2,3)4/h6-7,12-15,19H,8-11H2,1-5H3,(H,29,31,32)/i14D
• InChIKey: YKHAQCODXASDOT-FCFVPJCTSA-N
• XLogP: 6.33
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 158174928) is tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-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-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is [2H]c1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc2c(-c3ccc(F)cc3OC)c(C)sc12.

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

The InChIKey is YKHAQCODXASDOT-FCFVPJCTSA-N. The full InChI is InChI=1S/C27H31FN6O3S/c1-16-23(20-7-6-17(28)12-21(20)36-5)24-22(38-16)14-29-25(32-24)31-18-13-30-34(15-18)19-8-10-33(11-9-19)26(35)37-27(2,3)4/h6-7,12-15,19H,8-11H2,1-5H3,(H,29,31,32)/i14D.

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

tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 539.66 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158174928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).