tert-butyl N-[2-[[2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate

C35H39FN6O4S — CID 76559477

About tert-butyl N-[2-[[2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate

tert-butyl N-[2-[[2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 76559477) has the molecular formula C35H39FN6O4S and a molecular weight of 658.80 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
• PubChem CID: 76559477
• Molecular Formula: C35H39FN6O4S
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.27
• IUPAC Name: tert-butyl N-[2-[[2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
• SMILES: COCC(C=Cc1ccc(F)cc1)N1CCN(c2ncc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)CC1
• InChI: InChI=1S/C35H39FN6O4S/c1-35(2,3)46-34(44)40-29-14-10-25(31-6-5-19-47-31)20-30(29)39-32(43)26-21-37-33(38-22-26)42-17-15-41(16-18-42)28(23-45-4)13-9-24-7-11-27(36)12-8-24/h5-14,19-22,28H,15-18,23H2,1-4H3,(H,39,43)(H,40,44)
• InChIKey: JUPRCNGRDUPMHI-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate (CID 76559477) is tert-butyl N-[2-[[2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate is COCC(C=Cc1ccc(F)cc1)N1CCN(c2ncc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)CC1.

What is the InChIKey of tert-butyl N-[2-[[2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?

The InChIKey is JUPRCNGRDUPMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O4S/c1-35(2,3)46-34(44)40-29-14-10-25(31-6-5-19-47-31)20-30(29)39-32(43)26-21-37-33(38-22-26)42-17-15-41(16-18-42)28(23-45-4)13-9-24-7-11-27(36)12-8-24/h5-14,19-22,28H,15-18,23H2,1-4H3,(H,39,43)(H,40,44).

What are the key properties of tert-butyl N-[2-[[2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?

tert-butyl N-[2-[[2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 658.80 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 76559477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).