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

C33H40N4O4S — CID 122648885

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

tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-1-carboxylate (PubChem CID 122648885) has the molecular formula C33H40N4O4S and a molecular weight of 588.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-1-carboxylate
• PubChem CID: 122648885
• Molecular Formula: C33H40N4O4S
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.28
• IUPAC Name: tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-1-carboxylate
• SMILES: COc1ccccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3OC(C)C)nc12
• InChI: InChI=1S/C33H40N4O4S/c1-20(2)40-27-18-23(22-14-16-37(17-15-22)32(38)41-33(4,5)6)12-13-25(27)35-31-34-19-28-30(36-31)29(21(3)42-28)24-10-8-9-11-26(24)39-7/h8-13,18-20,22H,14-17H2,1-7H3,(H,34,35,36)
• InChIKey: OUAFJISRNDXTFA-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-1-carboxylate (CID 122648885) is tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-1-carboxylate is COc1ccccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3OC(C)C)nc12.

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

The InChIKey is OUAFJISRNDXTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4S/c1-20(2)40-27-18-23(22-14-16-37(17-15-22)32(38)41-33(4,5)6)12-13-25(27)35-31-34-19-28-30(36-31)29(21(3)42-28)24-10-8-9-11-26(24)39-7/h8-13,18-20,22H,14-17H2,1-7H3,(H,34,35,36).

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

tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-1-carboxylate has a molecular weight of 588.77 g/mol, XLogP of 8.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 122648885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).