2-(1,1-dioxothian-4-yl)oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

C30H34N6O5S — CID 121261896

About 2-(1,1-dioxothian-4-yl)oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

2-(1,1-dioxothian-4-yl)oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121261896) has the molecular formula C30H34N6O5S and a molecular weight of 590.71 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(1,1-dioxothian-4-yl)oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
• PubChem CID: 121261896
• Molecular Formula: C30H34N6O5S
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.23
• IUPAC Name: 2-(1,1-dioxothian-4-yl)oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
• SMILES: COc1cc(Nc2ccnc(-c3ccc(OC4CCS(=O)(=O)CC4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C30H34N6O5S/c1-39-28-17-23(3-4-26(28)36-12-10-35(11-13-36)24-19-40-20-24)33-29-6-9-32-30(34-29)21-2-5-27(22(16-21)18-31)41-25-7-14-42(37,38)15-8-25/h2-6,9,16-17,24-25H,7-8,10-15,19-20H2,1H3,(H,32,33,34)
• InChIKey: ZJXNVCWWVHBKPZ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 129.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 2-(1,1-dioxothian-4-yl)oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121261896) is 2-(1,1-dioxothian-4-yl)oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 2-(1,1-dioxothian-4-yl)oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 2-(1,1-dioxothian-4-yl)oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is COc1cc(Nc2ccnc(-c3ccc(OC4CCS(=O)(=O)CC4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.

What is the InChIKey of 2-(1,1-dioxothian-4-yl)oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The InChIKey is ZJXNVCWWVHBKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5S/c1-39-28-17-23(3-4-26(28)36-12-10-35(11-13-36)24-19-40-20-24)33-29-6-9-32-30(34-29)21-2-5-27(22(16-21)18-31)41-25-7-14-42(37,38)15-8-25/h2-6,9,16-17,24-25H,7-8,10-15,19-20H2,1H3,(H,32,33,34).

What are the key properties of 2-(1,1-dioxothian-4-yl)oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

2-(1,1-dioxothian-4-yl)oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 590.71 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-dioxothian-4-yl)oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121261896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).