tert-butyl (2S)-2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C35H40N6O4S — CID 59781397

About tert-butyl (2S)-2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59781397) has the molecular formula C35H40N6O4S and a molecular weight of 640.81 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 59781397
• Molecular Formula: C35H40N6O4S
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.28
• IUPAC Name: tert-butyl (2S)-2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)nc2s1
• InChI: InChI=1S/C35H40N6O4S/c1-5-26-22-27-29(36-33(38-31(27)46-26)37-30(42)28-12-9-17-41(28)34(44)45-35(2,3)4)39-18-20-40(21-19-39)32(43)25-15-13-24(14-16-25)23-10-7-6-8-11-23/h6-8,10-11,13-16,22,28H,5,9,12,17-21H2,1-4H3,(H,36,37,38,42)/t28-/m0/s1
• InChIKey: FPSXIFPBNUZCNA-NDEPHWFRSA-N
• XLogP: 6.22
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 59781397) is tert-butyl (2S)-2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)nc2s1.

What is the InChIKey of tert-butyl (2S)-2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is FPSXIFPBNUZCNA-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H40N6O4S/c1-5-26-22-27-29(36-33(38-31(27)46-26)37-30(42)28-12-9-17-41(28)34(44)45-35(2,3)4)39-18-20-40(21-19-39)32(43)25-15-13-24(14-16-25)23-10-7-6-8-11-23/h6-8,10-11,13-16,22,28H,5,9,12,17-21H2,1-4H3,(H,36,37,38,42)/t28-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 640.81 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59781397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).