buta-1,3-diene;(Z)-but-2-ene;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;ethane;5-phenyl-2-pyridin-2-yl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine

C64H80N12OS2 — CID 145341801

About buta-1,3-diene;(Z)-but-2-ene;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;ethane;5-phenyl-2-pyridin-2-yl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine

buta-1,3-diene;(Z)-but-2-ene;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;ethane;5-phenyl-2-pyridin-2-yl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 145341801) has the molecular formula C64H80N12OS2 and a molecular weight of 1097.56 g/mol. Its IUPAC name is buta-1,3-diene;(Z)-but-2-ene;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;ethane;5-phenyl-2-pyridin-2-yl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: buta-1,3-diene;(Z)-but-2-ene;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;ethane;5-phenyl-2-pyridin-2-yl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
• PubChem CID: 145341801
• Molecular Formula: C64H80N12OS2
• Molecular Weight: 1097.56 g/mol
• Exact Mass: 1096.60
• IUPAC Name: buta-1,3-diene;(Z)-but-2-ene;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;ethane;5-phenyl-2-pyridin-2-yl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
• SMILES: C/C=C\C.C=CC=C.CC.CCN(CC)C(=O)CN1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1.c1ccc(-c2csc3nc(-c4ccccn4)nc(N4CCN(CCN5CCCC5)CC4)c23)cc1
• InChI: InChI=1S/C27H30N6OS.C27H30N6S.C4H8.C4H6.C2H6/c1-3-32(4-2)23(34)18-31-14-16-33(17-15-31)26-24-21(20-10-6-5-7-11-20)19-35-27(24)30-25(29-26)22-12-8-9-13-28-22;1-2-8-21(9-3-1)22-20-34-27-24(22)26(29-25(30-27)23-10-4-5-11-28-23)33-18-16-32(17-19-33)15-14-31-12-6-7-13-31;2*1-3-4-2;1-2/h5-13,19H,3-4,14-18H2,1-2H3;1-5,8-11,20H,6-7,12-19H2;3-4H,1-2H3;3-4H,1-2H2;1-2H3/b;;4-3-
• InChIKey: CTKNGAIJKHMPAV-NPDUFXBMSA-N
• XLogP: 13.02
• TPSA: 113.85 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.56
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;(Z)-but-2-ene;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;ethane;5-phenyl-2-pyridin-2-yl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?

The IUPAC name of buta-1,3-diene;(Z)-but-2-ene;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;ethane;5-phenyl-2-pyridin-2-yl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 145341801) is buta-1,3-diene;(Z)-but-2-ene;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;ethane;5-phenyl-2-pyridin-2-yl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.

What is the SMILES notation for buta-1,3-diene;(Z)-but-2-ene;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;ethane;5-phenyl-2-pyridin-2-yl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?

The canonical SMILES for buta-1,3-diene;(Z)-but-2-ene;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;ethane;5-phenyl-2-pyridin-2-yl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is C/C=C\C.C=CC=C.CC.CCN(CC)C(=O)CN1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1.c1ccc(-c2csc3nc(-c4ccccn4)nc(N4CCN(CCN5CCCC5)CC4)c23)cc1.

What is the InChIKey of buta-1,3-diene;(Z)-but-2-ene;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;ethane;5-phenyl-2-pyridin-2-yl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?

The InChIKey is CTKNGAIJKHMPAV-NPDUFXBMSA-N. The full InChI is InChI=1S/C27H30N6OS.C27H30N6S.C4H8.C4H6.C2H6/c1-3-32(4-2)23(34)18-31-14-16-33(17-15-31)26-24-21(20-10-6-5-7-11-20)19-35-27(24)30-25(29-26)22-12-8-9-13-28-22;1-2-8-21(9-3-1)22-20-34-27-24(22)26(29-25(30-27)23-10-4-5-11-28-23)33-18-16-32(17-19-33)15-14-31-12-6-7-13-31;2*1-3-4-2;1-2/h5-13,19H,3-4,14-18H2,1-2H3;1-5,8-11,20H,6-7,12-19H2;3-4H,1-2H3;3-4H,1-2H2;1-2H3/b;;4-3-;;.

What are the key properties of buta-1,3-diene;(Z)-but-2-ene;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;ethane;5-phenyl-2-pyridin-2-yl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?

buta-1,3-diene;(Z)-but-2-ene;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;ethane;5-phenyl-2-pyridin-2-yl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 1097.56 g/mol, XLogP of 13.02, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;(Z)-but-2-ene;N,N-diethyl-2-[4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide;ethane;5-phenyl-2-pyridin-2-yl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 145341801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).