6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4,4-difluorocyclohexyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C28H32F2N6O2 — CID 25023791

About 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4,4-difluorocyclohexyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4,4-difluorocyclohexyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 25023791) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4,4-difluorocyclohexyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4,4-difluorocyclohexyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• PubChem CID: 25023791
• Molecular Formula: C28H32F2N6O2
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.26
• IUPAC Name: 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4,4-difluorocyclohexyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• SMILES: CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1
• InChI: InChI=1S/C28H32F2N6O2/c1-20(37)34-12-14-35(15-13-34)23-2-4-25(5-3-23)38-19-24-16-22-18-32-26(17-31)33-27(22)36(24)11-8-21-6-9-28(29,30)10-7-21/h2-5,16,18,21H,6-15,19H2,1H3
• InChIKey: DYLHJNWFUXMPCG-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 87.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4,4-difluorocyclohexyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The IUPAC name of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4,4-difluorocyclohexyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 25023791) is 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4,4-difluorocyclohexyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

What is the SMILES notation for 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4,4-difluorocyclohexyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The canonical SMILES for 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4,4-difluorocyclohexyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1.

What is the InChIKey of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4,4-difluorocyclohexyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The InChIKey is DYLHJNWFUXMPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-20(37)34-12-14-35(15-13-34)23-2-4-25(5-3-23)38-19-24-16-22-18-32-26(17-31)33-27(22)36(24)11-8-21-6-9-28(29,30)10-7-21/h2-5,16,18,21H,6-15,19H2,1H3.

What are the key properties of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4,4-difluorocyclohexyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4,4-difluorocyclohexyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 522.60 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4,4-difluorocyclohexyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 25023791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).