2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C22H27N7O3 — CID 166528198

About 2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 166528198) has the molecular formula C22H27N7O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 166528198
• Molecular Formula: C22H27N7O3
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.24
• IUPAC Name: 2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• SMILES: [2H]C([2H])([2H])n1cc(Nc2ncc3cc(C#N)n([C@H]4COC[C@@H]4C)c3n2)c(O[C@H]2COC(C)(C)C2)n1
• InChI: InChI=1S/C22H27N7O3/c1-13-10-30-12-18(13)29-15(7-23)5-14-8-24-21(26-19(14)29)25-17-9-28(4)27-20(17)32-16-6-22(2,3)31-11-16/h5,8-9,13,16,18H,6,10-12H2,1-4H3,(H,24,25,26)/t13-,16+,18-/m0/s1/i4D3
• InChIKey: KYCRHZAEPDJRTP-LBUKTUQESA-N
• XLogP: 2.93
• TPSA: 112.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The IUPAC name of 2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 166528198) is 2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is [2H]C([2H])([2H])n1cc(Nc2ncc3cc(C#N)n([C@H]4COC[C@@H]4C)c3n2)c(O[C@H]2COC(C)(C)C2)n1.

What is the InChIKey of 2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The InChIKey is KYCRHZAEPDJRTP-LBUKTUQESA-N. The full InChI is InChI=1S/C22H27N7O3/c1-13-10-30-12-18(13)29-15(7-23)5-14-8-24-21(26-19(14)29)25-17-9-28(4)27-20(17)32-16-6-22(2,3)31-11-16/h5,8-9,13,16,18H,6,10-12H2,1-4H3,(H,24,25,26)/t13-,16+,18-/m0/s1/i4D3.

What are the key properties of 2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 440.52 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 166528198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).