7-[(2S)-1-methoxypropan-2-yl]-2-[[3-[(2R,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C19H23N7O3 — CID 166513204

About 7-[(2S)-1-methoxypropan-2-yl]-2-[[3-[(2R,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

7-[(2S)-1-methoxypropan-2-yl]-2-[[3-[(2R,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 166513204) has the molecular formula C19H23N7O3 and a molecular weight of 400.46 g/mol. Its IUPAC name is 7-[(2S)-1-methoxypropan-2-yl]-2-[[3-[(2R,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 7-[(2S)-1-methoxypropan-2-yl]-2-[[3-[(2R,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 166513204
• Molecular Formula: C19H23N7O3
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.21
• IUPAC Name: 7-[(2S)-1-methoxypropan-2-yl]-2-[[3-[(2R,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• SMILES: [2H]C([2H])([2H])n1cc(Nc2ncc3cc(C#N)n([C@@H](C)COC)c3n2)c(O[C@H]2CO[C@@H]2C)n1
• InChI: InChI=1S/C19H23N7O3/c1-11(9-27-4)26-14(6-20)5-13-7-21-19(23-17(13)26)22-15-8-25(3)24-18(15)29-16-10-28-12(16)2/h5,7-8,11-12,16H,9-10H2,1-4H3,(H,21,22,23)/t11-,12+,16-/m0/s1/i3D3
• InChIKey: HHUYJODZWKDMSJ-YQTBBAQBSA-N
• XLogP: 2.15
• TPSA: 112.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-1-methoxypropan-2-yl]-2-[[3-[(2R,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The IUPAC name of 7-[(2S)-1-methoxypropan-2-yl]-2-[[3-[(2R,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 166513204) is 7-[(2S)-1-methoxypropan-2-yl]-2-[[3-[(2R,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 7-[(2S)-1-methoxypropan-2-yl]-2-[[3-[(2R,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 7-[(2S)-1-methoxypropan-2-yl]-2-[[3-[(2R,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is [2H]C([2H])([2H])n1cc(Nc2ncc3cc(C#N)n([C@@H](C)COC)c3n2)c(O[C@H]2CO[C@@H]2C)n1.

What is the InChIKey of 7-[(2S)-1-methoxypropan-2-yl]-2-[[3-[(2R,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The InChIKey is HHUYJODZWKDMSJ-YQTBBAQBSA-N. The full InChI is InChI=1S/C19H23N7O3/c1-11(9-27-4)26-14(6-20)5-13-7-21-19(23-17(13)26)22-15-8-25(3)24-18(15)29-16-10-28-12(16)2/h5,7-8,11-12,16H,9-10H2,1-4H3,(H,21,22,23)/t11-,12+,16-/m0/s1/i3D3.

What are the key properties of 7-[(2S)-1-methoxypropan-2-yl]-2-[[3-[(2R,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

7-[(2S)-1-methoxypropan-2-yl]-2-[[3-[(2R,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 400.46 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S)-1-methoxypropan-2-yl]-2-[[3-[(2R,3S)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 166513204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).