5-[2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine

C23H25ClFN7OS — CID 174076172

About 5-[2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine

5-[2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine (PubChem CID 174076172) has the molecular formula C23H25ClFN7OS and a molecular weight of 502.02 g/mol. Its IUPAC name is 5-[2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
• PubChem CID: 174076172
• Molecular Formula: C23H25ClFN7OS
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.15
• IUPAC Name: 5-[2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
• SMILES: CNc1nc2nc(N3CC(C)OC(C(=CN)/C=N/C4CC4)C3)nc(-c3ccc(Cl)cc3F)c2s1
• InChI: InChI=1S/C23H25ClFN7OS/c1-12-10-32(11-18(33-12)13(8-26)9-28-15-4-5-15)22-29-19(16-6-3-14(24)7-17(16)25)20-21(30-22)31-23(27-2)34-20/h3,6-9,12,15,18H,4-5,10-11,26H2,1-2H3,(H,27,29,30,31)/b13-8?,28-9+
• InChIKey: PKPOGYLDDHNZEN-JHEWNITLSA-N
• XLogP: 4.26
• TPSA: 101.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?

The IUPAC name of 5-[2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine (CID 174076172) is 5-[2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine.

What is the SMILES notation for 5-[2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?

The canonical SMILES for 5-[2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine is CNc1nc2nc(N3CC(C)OC(C(=CN)/C=N/C4CC4)C3)nc(-c3ccc(Cl)cc3F)c2s1.

What is the InChIKey of 5-[2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?

The InChIKey is PKPOGYLDDHNZEN-JHEWNITLSA-N. The full InChI is InChI=1S/C23H25ClFN7OS/c1-12-10-32(11-18(33-12)13(8-26)9-28-15-4-5-15)22-29-19(16-6-3-14(24)7-17(16)25)20-21(30-22)31-23(27-2)34-20/h3,6-9,12,15,18H,4-5,10-11,26H2,1-2H3,(H,27,29,30,31)/b13-8?,28-9+.

What are the key properties of 5-[2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?

5-[2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine has a molecular weight of 502.02 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine is sourced from PubChem (CID 174076172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).