1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one

C30H39N5OS — CID 157426035

About 1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one

1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one (PubChem CID 157426035) has the molecular formula C30H39N5OS and a molecular weight of 517.74 g/mol. Its IUPAC name is 1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
• PubChem CID: 157426035
• Molecular Formula: C30H39N5OS
• Molecular Weight: 517.74 g/mol
• Exact Mass: 517.29
• IUPAC Name: 1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
• SMILES: C=CC(=O)CC1CCC(Nc2nc(Nc3ccc(CC4CCN(C)CC4)c(C)c3)nc3ccsc23)CC1
• InChI: InChI=1S/C30H39N5OS/c1-4-26(36)19-21-5-8-24(9-6-21)31-29-28-27(13-16-37-28)33-30(34-29)32-25-10-7-23(20(2)17-25)18-22-11-14-35(3)15-12-22/h4,7,10,13,16-17,21-22,24H,1,5-6,8-9,11-12,14-15,18-19H2,2-3H3,(H2,31,32,33,34)
• InChIKey: SHZAROFDZIJPNL-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.74
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
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 1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one?

The IUPAC name of 1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one (CID 157426035) is 1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one.

What is the SMILES notation for 1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one?

The canonical SMILES for 1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one is C=CC(=O)CC1CCC(Nc2nc(Nc3ccc(CC4CCN(C)CC4)c(C)c3)nc3ccsc23)CC1.

What is the InChIKey of 1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one?

The InChIKey is SHZAROFDZIJPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5OS/c1-4-26(36)19-21-5-8-24(9-6-21)31-29-28-27(13-16-37-28)33-30(34-29)32-25-10-7-23(20(2)17-25)18-22-11-14-35(3)15-12-22/h4,7,10,13,16-17,21-22,24H,1,5-6,8-9,11-12,14-15,18-19H2,2-3H3,(H2,31,32,33,34).

What are the key properties of 1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one?

1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one has a molecular weight of 517.74 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one is sourced from PubChem (CID 157426035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).