2-chloro-5-[5-[2-[2-(6-ethyl-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol

C22H24ClN7OS2 — CID 156569612

About 2-chloro-5-[5-[2-[2-(6-ethyl-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol

2-chloro-5-[5-[2-[2-(6-ethyl-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol (PubChem CID 156569612) has the molecular formula C22H24ClN7OS2 and a molecular weight of 502.07 g/mol. Its IUPAC name is 2-chloro-5-[5-[2-[2-(6-ethyl-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[2-[2-(6-ethyl-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
• PubChem CID: 156569612
• Molecular Formula: C22H24ClN7OS2
• Molecular Weight: 502.07 g/mol
• Exact Mass: 501.12
• IUPAC Name: 2-chloro-5-[5-[2-[2-(6-ethyl-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
• SMILES: CCN1CCCN(CCNc2nccc(-c3c(-c4ccc(Cl)c(O)c4)nc4sccn34)n2)S1
• InChI: InChI=1S/C22H24ClN7OS2/c1-2-28-9-3-10-29(33-28)11-8-25-21-24-7-6-17(26-21)20-19(27-22-30(20)12-13-32-22)15-4-5-16(23)18(31)14-15/h4-7,12-14,31H,2-3,8-11H2,1H3,(H,24,25,26)
• InChIKey: OTVFBNMKHXGKID-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 81.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.07
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[2-[2-(6-ethyl-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?

The IUPAC name of 2-chloro-5-[5-[2-[2-(6-ethyl-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol (CID 156569612) is 2-chloro-5-[5-[2-[2-(6-ethyl-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol.

What is the SMILES notation for 2-chloro-5-[5-[2-[2-(6-ethyl-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?

The canonical SMILES for 2-chloro-5-[5-[2-[2-(6-ethyl-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol is CCN1CCCN(CCNc2nccc(-c3c(-c4ccc(Cl)c(O)c4)nc4sccn34)n2)S1.

What is the InChIKey of 2-chloro-5-[5-[2-[2-(6-ethyl-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?

The InChIKey is OTVFBNMKHXGKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7OS2/c1-2-28-9-3-10-29(33-28)11-8-25-21-24-7-6-17(26-21)20-19(27-22-30(20)12-13-32-22)15-4-5-16(23)18(31)14-15/h4-7,12-14,31H,2-3,8-11H2,1H3,(H,24,25,26).

What are the key properties of 2-chloro-5-[5-[2-[2-(6-ethyl-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?

2-chloro-5-[5-[2-[2-(6-ethyl-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol has a molecular weight of 502.07 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[2-[2-(6-ethyl-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol is sourced from PubChem (CID 156569612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).