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

C29H36FN5OS — CID 146706689

About 1-[4-[[2-[3-fluoro-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-fluoro-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one (PubChem CID 146706689) has the molecular formula C29H36FN5OS and a molecular weight of 521.71 g/mol. Its IUPAC name is 1-[4-[[2-[3-fluoro-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-fluoro-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
• PubChem CID: 146706689
• Molecular Formula: C29H36FN5OS
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.26
• IUPAC Name: 1-[4-[[2-[3-fluoro-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(F)c3)nc3ccsc23)CC1
• InChI: InChI=1S/C29H36FN5OS/c1-3-24(36)17-19-4-7-22(8-5-19)31-28-27-26(12-15-37-27)33-29(34-28)32-23-9-6-21(25(30)18-23)16-20-10-13-35(2)14-11-20/h3,6,9,12,15,18-20,22H,1,4-5,7-8,10-11,13-14,16-17H2,2H3,(H2,31,32,33,34)
• InChIKey: QYQDURZTOGWTNQ-UHFFFAOYSA-N
• XLogP: 6.57
• 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	521.71
LogP ≤ 5	6.57
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-fluoro-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-fluoro-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one (CID 146706689) is 1-[4-[[2-[3-fluoro-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-fluoro-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-fluoro-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(F)c3)nc3ccsc23)CC1.

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

The InChIKey is QYQDURZTOGWTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5OS/c1-3-24(36)17-19-4-7-22(8-5-19)31-28-27-26(12-15-37-27)33-29(34-28)32-23-9-6-21(25(30)18-23)16-20-10-13-35(2)14-11-20/h3,6,9,12,15,18-20,22H,1,4-5,7-8,10-11,13-14,16-17H2,2H3,(H2,31,32,33,34).

What are the key properties of 1-[4-[[2-[3-fluoro-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-fluoro-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 521.71 g/mol, XLogP of 6.57, 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-fluoro-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 146706689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).