2-[[3-(1-acetyl-2,2-dimethylazetidin-3-yl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C23H28N8O3 — CID 166513246

About 2-[[3-(1-acetyl-2,2-dimethylazetidin-3-yl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

2-[[3-(1-acetyl-2,2-dimethylazetidin-3-yl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 166513246) has the molecular formula C23H28N8O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[[3-(1-acetyl-2,2-dimethylazetidin-3-yl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[[3-(1-acetyl-2,2-dimethylazetidin-3-yl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 166513246
• Molecular Formula: C23H28N8O3
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.23
• IUPAC Name: 2-[[3-(1-acetyl-2,2-dimethylazetidin-3-yl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• SMILES: CC(=O)N1CC(Oc2nn(C)cc2Nc2ncc3cc(C#N)n([C@H]4COC[C@@H]4C)c3n2)C1(C)C
• InChI: InChI=1S/C23H28N8O3/c1-13-11-33-12-18(13)31-16(7-24)6-15-8-25-22(27-20(15)31)26-17-9-29(5)28-21(17)34-19-10-30(14(2)32)23(19,3)4/h6,8-9,13,18-19H,10-12H2,1-5H3,(H,25,26,27)/t13-,18-,19?/m0/s1
• InChIKey: KHLQOAZGBXBRHG-SVZSNDTQSA-N
• XLogP: 2.38
• TPSA: 123.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[3-(1-acetyl-2,2-dimethylazetidin-3-yl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 166513246) is 2-[[3-(1-acetyl-2,2-dimethylazetidin-3-yl)oxy-1-methylpyrazol-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-(1-acetyl-2,2-dimethylazetidin-3-yl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 2-[[3-(1-acetyl-2,2-dimethylazetidin-3-yl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is CC(=O)N1CC(Oc2nn(C)cc2Nc2ncc3cc(C#N)n([C@H]4COC[C@@H]4C)c3n2)C1(C)C.

What is the InChIKey of 2-[[3-(1-acetyl-2,2-dimethylazetidin-3-yl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The InChIKey is KHLQOAZGBXBRHG-SVZSNDTQSA-N. The full InChI is InChI=1S/C23H28N8O3/c1-13-11-33-12-18(13)31-16(7-24)6-15-8-25-22(27-20(15)31)26-17-9-29(5)28-21(17)34-19-10-30(14(2)32)23(19,3)4/h6,8-9,13,18-19H,10-12H2,1-5H3,(H,25,26,27)/t13-,18-,19?/m0/s1.

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

2-[[3-(1-acetyl-2,2-dimethylazetidin-3-yl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 464.53 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(1-acetyl-2,2-dimethylazetidin-3-yl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 166513246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).