6-[[4-(4-acetyl-1,4-diazepan-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C29H36N6O2 — CID 25023787

About 6-[[4-(4-acetyl-1,4-diazepan-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

6-[[4-(4-acetyl-1,4-diazepan-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 25023787) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 6-[[4-(4-acetyl-1,4-diazepan-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-(4-acetyl-1,4-diazepan-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• PubChem CID: 25023787
• Molecular Formula: C29H36N6O2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: 6-[[4-(4-acetyl-1,4-diazepan-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• SMILES: CC(=O)N1CCCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
• InChI: InChI=1S/C29H36N6O2/c1-22(36)33-13-5-14-34(17-16-33)25-8-10-27(11-9-25)37-21-26-18-24-20-31-28(19-30)32-29(24)35(26)15-12-23-6-3-2-4-7-23/h8-11,18,20,23H,2-7,12-17,21H2,1H3
• InChIKey: MKXSYFWGSGRTSW-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 87.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.91
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-acetyl-1,4-diazepan-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The IUPAC name of 6-[[4-(4-acetyl-1,4-diazepan-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 25023787) is 6-[[4-(4-acetyl-1,4-diazepan-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

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

The canonical SMILES for 6-[[4-(4-acetyl-1,4-diazepan-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(=O)N1CCCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1.

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

The InChIKey is MKXSYFWGSGRTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-22(36)33-13-5-14-34(17-16-33)25-8-10-27(11-9-25)37-21-26-18-24-20-31-28(19-30)32-29(24)35(26)15-12-23-6-3-2-4-7-23/h8-11,18,20,23H,2-7,12-17,21H2,1H3.

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

6-[[4-(4-acetyl-1,4-diazepan-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 500.65 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(4-acetyl-1,4-diazepan-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 25023787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).