2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C28H44N6O4S — CID 72714453

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 72714453) has the molecular formula C28H44N6O4S and a molecular weight of 560.77 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• PubChem CID: 72714453
• Molecular Formula: C28H44N6O4S
• Molecular Weight: 560.77 g/mol
• Exact Mass: 560.31
• IUPAC Name: 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCS(=O)(=O)CC3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C28H44N6O4S/c1-21(2)33-12-7-22(8-13-33)29-27-23-19-25(37-3)26(38-16-6-11-32-9-4-5-10-32)20-24(23)30-28(31-27)34-14-17-39(35,36)18-15-34/h19-22H,4-18H2,1-3H3,(H,29,30,31)
• InChIKey: YSUPEPWHOOPUJM-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.77
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 72714453) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCS(=O)(=O)CC3)nc2cc1OCCCN1CCCC1.

What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The InChIKey is YSUPEPWHOOPUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O4S/c1-21(2)33-12-7-22(8-13-33)29-27-23-19-25(37-3)26(38-16-6-11-32-9-4-5-10-32)20-24(23)30-28(31-27)34-14-17-39(35,36)18-15-34/h19-22H,4-18H2,1-3H3,(H,29,30,31).

What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 560.77 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 72714453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).