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

C28H31F3N6O3S — CID 126495606

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

tert-butyl 4-[4-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 126495606) has the molecular formula C28H31F3N6O3S and a molecular weight of 588.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 126495606
• Molecular Formula: C28H31F3N6O3S
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.21
• IUPAC Name: tert-butyl 4-[4-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12
• InChI: InChI=1S/C28H31F3N6O3S/c1-16-23(20-7-6-17(28(29,30)31)12-21(20)39-5)24-22(41-16)14-32-25(35-24)34-18-13-33-37(15-18)19-8-10-36(11-9-19)26(38)40-27(2,3)4/h6-7,12-15,19H,8-11H2,1-5H3,(H,32,34,35)
• InChIKey: UCNYLDCAIZLKOJ-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 126495606) is tert-butyl 4-[4-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is COc1cc(C(F)(F)F)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-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is UCNYLDCAIZLKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O3S/c1-16-23(20-7-6-17(28(29,30)31)12-21(20)39-5)24-22(41-16)14-32-25(35-24)34-18-13-33-37(15-18)19-8-10-36(11-9-19)26(38)40-27(2,3)4/h6-7,12-15,19H,8-11H2,1-5H3,(H,32,34,35).

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

tert-butyl 4-[4-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 588.66 g/mol, XLogP of 7.21, 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-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126495606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).