2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile

C32H34N8O3 — CID 122511816

About 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile

2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile (PubChem CID 122511816) has the molecular formula C32H34N8O3 and a molecular weight of 578.68 g/mol. Its IUPAC name is 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile
• PubChem CID: 122511816
• Molecular Formula: C32H34N8O3
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.28
• IUPAC Name: 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile
• SMILES: CC(C)(C=C(C#N)C(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)NC1CC1
• InChI: InChI=1S/C32H34N8O3/c1-32(2,37-22-10-11-22)17-21(18-33)30(41)38-16-6-7-24(19-38)40-29-27(28(34)35-20-36-29)39(31(40)42)23-12-14-26(15-13-23)43-25-8-4-3-5-9-25/h3-5,8-9,12-15,17,20,22,24,37H,6-7,10-11,16,19H2,1-2H3,(H2,34,35,36)/t24-/m0/s1
• InChIKey: LOEJWJNMNVVYHF-DEOSSOPVSA-N
• XLogP: 4.10
• TPSA: 144.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile?

The IUPAC name of 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile (CID 122511816) is 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile.

What is the SMILES notation for 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile?

The canonical SMILES for 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile is CC(C)(C=C(C#N)C(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)NC1CC1.

What is the InChIKey of 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile?

The InChIKey is LOEJWJNMNVVYHF-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H34N8O3/c1-32(2,37-22-10-11-22)17-21(18-33)30(41)38-16-6-7-24(19-38)40-29-27(28(34)35-20-36-29)39(31(40)42)23-12-14-26(15-13-23)43-25-8-4-3-5-9-25/h3-5,8-9,12-15,17,20,22,24,37H,6-7,10-11,16,19H2,1-2H3,(H2,34,35,36)/t24-/m0/s1.

What are the key properties of 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile?

2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile has a molecular weight of 578.68 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile is sourced from PubChem (CID 122511816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).