6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C26H30N6O3 — CID 57397044

About 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57397044) has the molecular formula C26H30N6O3 and a molecular weight of 474.60 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 57397044
• Molecular Formula: C26H30N6O3
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.24
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CC(=CCN1C2=C(C(=C1N3CCC[C@@H](C3)N)C#N)N=CN(C2=O)CC(=O)C4=CC(=CC=C4)OC)C
• InChI: InChI=1S/C26H30N6O3/c1-17(2)9-11-32-24-23(21(13-27)25(32)30-10-5-7-19(28)14-30)29-16-31(26(24)34)15-22(33)18-6-4-8-20(12-18)35-3/h4,6,8-9,12,16,19H,5,7,10-11,14-15,28H2,1-3H3/t19-/m0/s1
• InChIKey: QXSLAVWJMVTSLE-IBGZPJMESA-N
• XLogP: 2.70
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: 906

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57397044) is 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC(=CCN1C2=C(C(=C1N3CCC[C@@H](C3)N)C#N)N=CN(C2=O)CC(=O)C4=CC(=CC=C4)OC)C.

What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is QXSLAVWJMVTSLE-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30N6O3/c1-17(2)9-11-32-24-23(21(13-27)25(32)30-10-5-7-19(28)14-30)29-16-31(26(24)34)15-22(33)18-6-4-8-20(12-18)35-3/h4,6,8-9,12,16,19H,5,7,10-11,14-15,28H2,1-3H3/t19-/m0/s1.

What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 474.60 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57397044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).