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

C20H21F2N7O3 — CID 166513203

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

2-[[3-(3,3-difluorocyclobutyl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 166513203) has the molecular formula C20H21F2N7O3 and a molecular weight of 445.43 g/mol. Its IUPAC name is 2-[[3-(3,3-difluorocyclobutyl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[[3-(3,3-difluorocyclobutyl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 166513203
• Molecular Formula: C20H21F2N7O3
• Molecular Weight: 445.43 g/mol
• Exact Mass: 445.17
• IUPAC Name: 2-[[3-(3,3-difluorocyclobutyl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• SMILES: CO[C@H]1COC[C@H]1n1c(C#N)cc2cnc(Nc3cn(C)nc3OC3CC(F)(F)C3)nc21
• InChI: InChI=1S/C20H21F2N7O3/c1-28-8-14(18(27-28)32-13-4-20(21,22)5-13)25-19-24-7-11-3-12(6-23)29(17(11)26-19)15-9-31-10-16(15)30-2/h3,7-8,13,15-16H,4-5,9-10H2,1-2H3,(H,24,25,26)/t15-,16+/m1/s1
• InChIKey: GEARVWJFPUTHPV-CVEARBPZSA-N
• XLogP: 2.54
• 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	445.43
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[3-(3,3-difluorocyclobutyl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 166513203) is 2-[[3-(3,3-difluorocyclobutyl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 2-[[3-(3,3-difluorocyclobutyl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 2-[[3-(3,3-difluorocyclobutyl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is CO[C@H]1COC[C@H]1n1c(C#N)cc2cnc(Nc3cn(C)nc3OC3CC(F)(F)C3)nc21.

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

The InChIKey is GEARVWJFPUTHPV-CVEARBPZSA-N. The full InChI is InChI=1S/C20H21F2N7O3/c1-28-8-14(18(27-28)32-13-4-20(21,22)5-13)25-19-24-7-11-3-12(6-23)29(17(11)26-19)15-9-31-10-16(15)30-2/h3,7-8,13,15-16H,4-5,9-10H2,1-2H3,(H,24,25,26)/t15-,16+/m1/s1.

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

2-[[3-(3,3-difluorocyclobutyl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 445.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3,3-difluorocyclobutyl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 166513203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).