tert-butyl 3-[4-[[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]benzoyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylate

C29H37N5O4S — CID 171784148

About tert-butyl 3-[4-[[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]benzoyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]benzoyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 171784148) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]benzoyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]benzoyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 171784148
• Molecular Formula: C29H37N5O4S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.26
• IUPAC Name: tert-butyl 3-[4-[[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]benzoyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1nc(OCc2ccc(C(=O)NC3CCN(C4CCN(C(=O)OC(C)(C)C)C4)CC3)cc2)c2ccsc2n1
• InChI: InChI=1S/C29H37N5O4S/c1-19-30-26(24-12-16-39-27(24)31-19)37-18-20-5-7-21(8-6-20)25(35)32-22-9-13-33(14-10-22)23-11-15-34(17-23)28(36)38-29(2,3)4/h5-8,12,16,22-23H,9-11,13-15,17-18H2,1-4H3,(H,32,35)
• InChIKey: LLCQUPUTTXWQHG-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]benzoyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]benzoyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylate (CID 171784148) is tert-butyl 3-[4-[[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]benzoyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]benzoyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]benzoyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylate is Cc1nc(OCc2ccc(C(=O)NC3CCN(C4CCN(C(=O)OC(C)(C)C)C4)CC3)cc2)c2ccsc2n1.

What is the InChIKey of tert-butyl 3-[4-[[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]benzoyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is LLCQUPUTTXWQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-19-30-26(24-12-16-39-27(24)31-19)37-18-20-5-7-21(8-6-20)25(35)32-22-9-13-33(14-10-22)23-11-15-34(17-23)28(36)38-29(2,3)4/h5-8,12,16,22-23H,9-11,13-15,17-18H2,1-4H3,(H,32,35).

What are the key properties of tert-butyl 3-[4-[[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]benzoyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[4-[[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]benzoyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 551.71 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]benzoyl]amino]piperidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171784148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).