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

C23H31N7O3 — CID 166528297

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

2-[[3-(3-hydroxy-2,2,4,4-tetramethylcyclobutyl)oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 166528297) has the molecular formula C23H31N7O3 and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[[3-(3-hydroxy-2,2,4,4-tetramethylcyclobutyl)oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[[3-(3-hydroxy-2,2,4,4-tetramethylcyclobutyl)oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 166528297
• Molecular Formula: C23H31N7O3
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.27
• IUPAC Name: 2-[[3-(3-hydroxy-2,2,4,4-tetramethylcyclobutyl)oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• SMILES: [2H]C([2H])([2H])n1cc(Nc2ncc3cc(C#N)n([C@@H](C)COC)c3n2)c(OC2C(C)(C)C(O)C2(C)C)n1
• InChI: InChI=1S/C23H31N7O3/c1-13(12-32-7)30-15(9-24)8-14-10-25-21(27-17(14)30)26-16-11-29(6)28-18(16)33-20-22(2,3)19(31)23(20,4)5/h8,10-11,13,19-20,31H,12H2,1-7H3,(H,25,26,27)/t13-,19?,20?/m0/s1/i6D3
• InChIKey: IHWLRIPTTZYQET-SRZJPFNGSA-N
• XLogP: 3.16
• TPSA: 123.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[3-(3-hydroxy-2,2,4,4-tetramethylcyclobutyl)oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 166528297) is 2-[[3-(3-hydroxy-2,2,4,4-tetramethylcyclobutyl)oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

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

The canonical SMILES for 2-[[3-(3-hydroxy-2,2,4,4-tetramethylcyclobutyl)oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is [2H]C([2H])([2H])n1cc(Nc2ncc3cc(C#N)n([C@@H](C)COC)c3n2)c(OC2C(C)(C)C(O)C2(C)C)n1.

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

The InChIKey is IHWLRIPTTZYQET-SRZJPFNGSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-13(12-32-7)30-15(9-24)8-14-10-25-21(27-17(14)30)26-16-11-29(6)28-18(16)33-20-22(2,3)19(31)23(20,4)5/h8,10-11,13,19-20,31H,12H2,1-7H3,(H,25,26,27)/t13-,19?,20?/m0/s1/i6D3.

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

2-[[3-(3-hydroxy-2,2,4,4-tetramethylcyclobutyl)oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 456.57 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3-hydroxy-2,2,4,4-tetramethylcyclobutyl)oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 166528297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).