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

C29H33N5O2 — CID 25052748

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

6-[[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 25052748) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 6-[[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• PubChem CID: 25052748
• Molecular Formula: C29H33N5O2
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.26
• IUPAC Name: 6-[[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• SMILES: CC(=O)N1CC=C(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
• InChI: InChI=1S/C29H33N5O2/c1-21(35)33-14-12-24(13-15-33)23-7-9-27(10-8-23)36-20-26-17-25-19-31-28(18-30)32-29(25)34(26)16-11-22-5-3-2-4-6-22/h7-10,12,17,19,22H,2-6,11,13-16,20H2,1H3
• InChIKey: ZPLGPMKFENTWRH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 84.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The IUPAC name of 6-[[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 25052748) is 6-[[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

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

The canonical SMILES for 6-[[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(=O)N1CC=C(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1.

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

The InChIKey is ZPLGPMKFENTWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-21(35)33-14-12-24(13-15-33)23-7-9-27(10-8-23)36-20-26-17-25-19-31-28(18-30)32-29(25)34(26)16-11-22-5-3-2-4-6-22/h7-10,12,17,19,22H,2-6,11,13-16,20H2,1H3.

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

6-[[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 483.62 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 25052748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).