5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3R)-3-(methylideneamino)piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C₂₆H₂₆N₆O₃ — CID 143491557

About 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3R)-3-(methylideneamino)piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3R)-3-(methylideneamino)piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 143491557) has the molecular formula C₂₆H₂₆N₆O₃ and a molecular weight of 470.53 g/mol. Its IUPAC name is 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3R)-3-(methylideneamino)piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3R)-3-(methylideneamino)piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 143491557
• Molecular Formula: C₂₆H₂₆N₆O₃
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.21
• IUPAC Name: 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3R)-3-(methylideneamino)piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: C=N[C@@H]1CCCN(c2c(C#N)c3ncn(CC(=O)c4cccc(OC)c4)c(=O)c3n2CC#CC)C1
• InChI: InChI=1S/C26H26N6O3/c1-4-5-12-32-24-23(21(14-27)25(32)30-11-7-9-19(15-30)28-2)29-17-31(26(24)34)16-22(33)18-8-6-10-20(13-18)35-3/h6,8,10,13,17,19H,2,7,9,11-12,15-16H2,1,3H3/t19-/m1/s1
• InChIKey: JNJMIGXBLRQPCL-LJQANCHMSA-N
• XLogP: 2.65
• TPSA: 105.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3R)-3-(methylideneamino)piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3R)-3-(methylideneamino)piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 143491557) is 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3R)-3-(methylideneamino)piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3R)-3-(methylideneamino)piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3R)-3-(methylideneamino)piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is C=N[C@@H]1CCCN(c2c(C#N)c3ncn(CC(=O)c4cccc(OC)c4)c(=O)c3n2CC#CC)C1.

What is the InChIKey of 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3R)-3-(methylideneamino)piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is JNJMIGXBLRQPCL-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-4-5-12-32-24-23(21(14-27)25(32)30-11-7-9-19(15-30)28-2)29-17-31(26(24)34)16-22(33)18-8-6-10-20(13-18)35-3/h6,8,10,13,17,19H,2,7,9,11-12,15-16H2,1,3H3/t19-/m1/s1.

What are the key properties of 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3R)-3-(methylideneamino)piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3R)-3-(methylideneamino)piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 470.53 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3R)-3-(methylideneamino)piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 143491557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143491557 — identifiers, structure, computed properties (public domain)

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