1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]-N,N-dimethylazetidine-3-carboxamide

C21H23FN6O2S — CID 158764738

About 1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]-N,N-dimethylazetidine-3-carboxamide

1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]-N,N-dimethylazetidine-3-carboxamide (PubChem CID 158764738) has the molecular formula C21H23FN6O2S and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]-N,N-dimethylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]-N,N-dimethylazetidine-3-carboxamide
• PubChem CID: 158764738
• Molecular Formula: C21H23FN6O2S
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.16
• IUPAC Name: 1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]-N,N-dimethylazetidine-3-carboxamide
• SMILES: Cc1nc2nc(NC(C)c3cccc(F)c3)nc(C(=O)N3CC(C(=O)N(C)C)C3)c2s1
• InChI: InChI=1S/C21H23FN6O2S/c1-11(13-6-5-7-15(22)8-13)23-21-25-16(17-18(26-21)24-12(2)31-17)20(30)28-9-14(10-28)19(29)27(3)4/h5-8,11,14H,9-10H2,1-4H3,(H,23,25,26)
• InChIKey: KHBHESKRMMWGGN-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]-N,N-dimethylazetidine-3-carboxamide?

The IUPAC name of 1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]-N,N-dimethylazetidine-3-carboxamide (CID 158764738) is 1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]-N,N-dimethylazetidine-3-carboxamide.

What is the SMILES notation for 1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]-N,N-dimethylazetidine-3-carboxamide?

The canonical SMILES for 1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]-N,N-dimethylazetidine-3-carboxamide is Cc1nc2nc(NC(C)c3cccc(F)c3)nc(C(=O)N3CC(C(=O)N(C)C)C3)c2s1.

What is the InChIKey of 1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]-N,N-dimethylazetidine-3-carboxamide?

The InChIKey is KHBHESKRMMWGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2S/c1-11(13-6-5-7-15(22)8-13)23-21-25-16(17-18(26-21)24-12(2)31-17)20(30)28-9-14(10-28)19(29)27(3)4/h5-8,11,14H,9-10H2,1-4H3,(H,23,25,26).

What are the key properties of 1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]-N,N-dimethylazetidine-3-carboxamide?

1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]-N,N-dimethylazetidine-3-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]-N,N-dimethylazetidine-3-carboxamide is sourced from PubChem (CID 158764738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).