(E)-1-[4-[(1S,3R)-3-[[4-(1-benzothiophen-3-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

C28H35ClN6OS — CID 135255442

About (E)-1-[4-[(1S,3R)-3-[[4-(1-benzothiophen-3-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[4-[(1S,3R)-3-[[4-(1-benzothiophen-3-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 135255442) has the molecular formula C28H35ClN6OS and a molecular weight of 539.15 g/mol. Its IUPAC name is (E)-1-[4-[(1S,3R)-3-[[4-(1-benzothiophen-3-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[(1S,3R)-3-[[4-(1-benzothiophen-3-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 135255442
• Molecular Formula: C28H35ClN6OS
• Molecular Weight: 539.15 g/mol
• Exact Mass: 538.23
• IUPAC Name: (E)-1-[4-[(1S,3R)-3-[[4-(1-benzothiophen-3-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: CN(C)C/C=C/C(=O)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4csc5ccccc45)n3)C2)CC1
• InChI: InChI=1S/C28H35ClN6OS/c1-33(2)12-6-11-26(36)35-15-13-34(14-16-35)21-8-5-7-20(17-21)31-28-30-18-24(29)27(32-28)23-19-37-25-10-4-3-9-22(23)25/h3-4,6,9-11,18-21H,5,7-8,12-17H2,1-2H3,(H,30,31,32)/b11-6+/t20-,21+/m1/s1
• InChIKey: LAUCMIGLFCWIII-NEKKKOKASA-N
• XLogP: 5.00
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.15
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(1S,3R)-3-[[4-(1-benzothiophen-3-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[4-[(1S,3R)-3-[[4-(1-benzothiophen-3-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 135255442) is (E)-1-[4-[(1S,3R)-3-[[4-(1-benzothiophen-3-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[(1S,3R)-3-[[4-(1-benzothiophen-3-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for (E)-1-[4-[(1S,3R)-3-[[4-(1-benzothiophen-3-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4csc5ccccc45)n3)C2)CC1.

What is the InChIKey of (E)-1-[4-[(1S,3R)-3-[[4-(1-benzothiophen-3-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is LAUCMIGLFCWIII-NEKKKOKASA-N. The full InChI is InChI=1S/C28H35ClN6OS/c1-33(2)12-6-11-26(36)35-15-13-34(14-16-35)21-8-5-7-20(17-21)31-28-30-18-24(29)27(32-28)23-19-37-25-10-4-3-9-22(23)25/h3-4,6,9-11,18-21H,5,7-8,12-17H2,1-2H3,(H,30,31,32)/b11-6+/t20-,21+/m1/s1.

What are the key properties of (E)-1-[4-[(1S,3R)-3-[[4-(1-benzothiophen-3-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

(E)-1-[4-[(1S,3R)-3-[[4-(1-benzothiophen-3-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 539.15 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(1S,3R)-3-[[4-(1-benzothiophen-3-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 135255442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).