benzyl 3-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]azetidine-1-carboxylate

C22H19FN6O2S — CID 146662431

IUPACbenzyl 3-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(c2nc3c(NCc4ncccc4F)ncnc3s2)C1
InChIInChI=1S/C22H19FN6O2S/c23-16-7-4-8-24-17(16)9-25-19-18-21(27-13-26-19)32-20(28-18)15-10-29(11-15)22(30)31-12-14-5-2-1-3-6-14/h1-8,13,15H,9-12H2,(H,25,26,27)
InChIKeyMVIRZAJLPKVEIY-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.97
Rot. Bonds6

About benzyl 3-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]azetidine-1-carboxylate

benzyl 3-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]azetidine-1-carboxylate (PubChem CID 146662431) has the molecular formula C22H19FN6O2S and a molecular weight of 450.50 g/mol. Its IUPAC name is benzyl 3-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]azetidine-1-carboxylate
PubChem CID146662431
Molecular FormulaC22H19FN6O2S
Molecular Weight450.50 g/mol
Exact Mass450.13
IUPAC Namebenzyl 3-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(c2nc3c(NCc4ncccc4F)ncnc3s2)C1
InChIInChI=1S/C22H19FN6O2S/c23-16-7-4-8-24-17(16)9-25-19-18-21(27-13-26-19)32-20(28-18)15-10-29(11-15)22(30)31-12-14-5-2-1-3-6-14/h1-8,13,15H,9-12H2,(H,25,26,27)
InChIKeyMVIRZAJLPKVEIY-UHFFFAOYSA-N
XLogP3.97
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]azetidine-1-carboxylate (CID 146662431) is benzyl 3-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]azetidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(c2nc3c(NCc4ncccc4F)ncnc3s2)C1.
What is the InChIKey of benzyl 3-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]azetidine-1-carboxylate?
The InChIKey is MVIRZAJLPKVEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2S/c23-16-7-4-8-24-17(16)9-25-19-18-21(27-13-26-19)32-20(28-18)15-10-29(11-15)22(30)31-12-14-5-2-1-3-6-14/h1-8,13,15H,9-12H2,(H,25,26,27).
What are the key properties of benzyl 3-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]azetidine-1-carboxylate?
benzyl 3-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]azetidine-1-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 146662431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).