3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;ethane

C28H29N7O3 — CID 145418013

About 3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;ethane

3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;ethane (PubChem CID 145418013) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;ethane.

Molecular Properties

• Compound Name: 3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;ethane
• PubChem CID: 145418013
• Molecular Formula: C28H29N7O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.23
• IUPAC Name: 3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;ethane
• SMILES: CC.N#CCC(C1CCCC1)n1cc(-c2ncnc3c2ccn3CO)c(N2C(=O)c3ccccc3C2=O)n1
• InChI: InChI=1S/C26H23N7O3.C2H6/c27-11-9-21(16-5-1-2-6-16)32-13-20(22-19-10-12-31(15-34)23(19)29-14-28-22)24(30-32)33-25(35)17-7-3-4-8-18(17)26(33)36;1-2/h3-4,7-8,10,12-14,16,21,34H,1-2,5-6,9,15H2;1-2H3
• InChIKey: SOTRXGRYMKYMKY-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;ethane?

The IUPAC name of 3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;ethane (CID 145418013) is 3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;ethane.

What is the SMILES notation for 3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;ethane?

The canonical SMILES for 3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;ethane is CC.N#CCC(C1CCCC1)n1cc(-c2ncnc3c2ccn3CO)c(N2C(=O)c3ccccc3C2=O)n1.

What is the InChIKey of 3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;ethane?

The InChIKey is SOTRXGRYMKYMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O3.C2H6/c27-11-9-21(16-5-1-2-6-16)32-13-20(22-19-10-12-31(15-34)23(19)29-14-28-22)24(30-32)33-25(35)17-7-3-4-8-18(17)26(33)36;1-2/h3-4,7-8,10,12-14,16,21,34H,1-2,5-6,9,15H2;1-2H3.

What are the key properties of 3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;ethane?

3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;ethane has a molecular weight of 511.59 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-3-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;ethane is sourced from PubChem (CID 145418013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).