1-[3-[[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-hydroxymethyl]amino]azetidin-1-yl]-2,2-dimethylpropan-1-one

C22H27FN6O2S — CID 166978561

About 1-[3-[[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-hydroxymethyl]amino]azetidin-1-yl]-2,2-dimethylpropan-1-one

1-[3-[[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-hydroxymethyl]amino]azetidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 166978561) has the molecular formula C22H27FN6O2S and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[3-[[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-hydroxymethyl]amino]azetidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-[[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-hydroxymethyl]amino]azetidin-1-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 166978561
• Molecular Formula: C22H27FN6O2S
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.19
• IUPAC Name: 1-[3-[[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-hydroxymethyl]amino]azetidin-1-yl]-2,2-dimethylpropan-1-one
• SMILES: C[C@H](Nc1nc(C(O)NC2CN(C(=O)C(C)(C)C)C2)c2sccc2n1)c1cncc(F)c1
• InChI: InChI=1S/C22H27FN6O2S/c1-12(13-7-14(23)9-24-8-13)25-21-27-16-5-6-32-18(16)17(28-21)19(30)26-15-10-29(11-15)20(31)22(2,3)4/h5-9,12,15,19,26,30H,10-11H2,1-4H3,(H,25,27,28)/t12-,19?/m0/s1
• InChIKey: YWHRDFOZZIEBCX-HSLMYDHPSA-N
• XLogP: 3.24
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-hydroxymethyl]amino]azetidin-1-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[3-[[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-hydroxymethyl]amino]azetidin-1-yl]-2,2-dimethylpropan-1-one (CID 166978561) is 1-[3-[[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-hydroxymethyl]amino]azetidin-1-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[3-[[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-hydroxymethyl]amino]azetidin-1-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[3-[[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-hydroxymethyl]amino]azetidin-1-yl]-2,2-dimethylpropan-1-one is C[C@H](Nc1nc(C(O)NC2CN(C(=O)C(C)(C)C)C2)c2sccc2n1)c1cncc(F)c1.

What is the InChIKey of 1-[3-[[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-hydroxymethyl]amino]azetidin-1-yl]-2,2-dimethylpropan-1-one?

The InChIKey is YWHRDFOZZIEBCX-HSLMYDHPSA-N. The full InChI is InChI=1S/C22H27FN6O2S/c1-12(13-7-14(23)9-24-8-13)25-21-27-16-5-6-32-18(16)17(28-21)19(30)26-15-10-29(11-15)20(31)22(2,3)4/h5-9,12,15,19,26,30H,10-11H2,1-4H3,(H,25,27,28)/t12-,19?/m0/s1.

What are the key properties of 1-[3-[[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-hydroxymethyl]amino]azetidin-1-yl]-2,2-dimethylpropan-1-one?

1-[3-[[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-hydroxymethyl]amino]azetidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 458.56 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-hydroxymethyl]amino]azetidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 166978561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).