ethane;methanamine;5-(3-methylbut-2-enyl)-3-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C29H40N6O2 — CID 143491487

About ethane;methanamine;5-(3-methylbut-2-enyl)-3-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

ethane;methanamine;5-(3-methylbut-2-enyl)-3-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 143491487) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is ethane;methanamine;5-(3-methylbut-2-enyl)-3-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: ethane;methanamine;5-(3-methylbut-2-enyl)-3-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 143491487
• Molecular Formula: C29H40N6O2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.32
• IUPAC Name: ethane;methanamine;5-(3-methylbut-2-enyl)-3-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CC.CC(C)=CCn1c(N2CCCCC2)c(C#N)c2ncn(CC(=O)c3cccc(C)c3)c(=O)c21.CN
• InChI: InChI=1S/C26H29N5O2.C2H6.CH5N/c1-18(2)10-13-31-24-23(21(15-27)25(31)29-11-5-4-6-12-29)28-17-30(26(24)33)16-22(32)20-9-7-8-19(3)14-20;2*1-2/h7-10,14,17H,4-6,11-13,16H2,1-3H3;1-2H3;2H2,1H3
• InChIKey: KNTRWMKZRWBTJI-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;5-(3-methylbut-2-enyl)-3-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of ethane;methanamine;5-(3-methylbut-2-enyl)-3-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 143491487) is ethane;methanamine;5-(3-methylbut-2-enyl)-3-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for ethane;methanamine;5-(3-methylbut-2-enyl)-3-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for ethane;methanamine;5-(3-methylbut-2-enyl)-3-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC.CC(C)=CCn1c(N2CCCCC2)c(C#N)c2ncn(CC(=O)c3cccc(C)c3)c(=O)c21.CN.

What is the InChIKey of ethane;methanamine;5-(3-methylbut-2-enyl)-3-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is KNTRWMKZRWBTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2.C2H6.CH5N/c1-18(2)10-13-31-24-23(21(15-27)25(31)29-11-5-4-6-12-29)28-17-30(26(24)33)16-22(32)20-9-7-8-19(3)14-20;2*1-2/h7-10,14,17H,4-6,11-13,16H2,1-3H3;1-2H3;2H2,1H3.

What are the key properties of ethane;methanamine;5-(3-methylbut-2-enyl)-3-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

ethane;methanamine;5-(3-methylbut-2-enyl)-3-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 504.68 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methanamine;5-(3-methylbut-2-enyl)-3-[2-(3-methylphenyl)-2-oxoethyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 143491487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).