4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

C27H35N7O3 — CID 123713789

About 4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 123713789) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: 4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
• PubChem CID: 123713789
• Molecular Formula: C27H35N7O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.28
• IUPAC Name: 4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
• SMILES: COc1ccc(OCC(C)/C=C/c2nc3ncnc(NC4CCN(C(=O)C=CCN(C)C)C4)c3[nH]2)cc1
• InChI: InChI=1S/C27H35N7O3/c1-19(17-37-22-10-8-21(36-4)9-11-22)7-12-23-31-25-26(28-18-29-27(25)32-23)30-20-13-15-34(16-20)24(35)6-5-14-33(2)3/h5-12,18-20H,13-17H2,1-4H3,(H2,28,29,30,31,32)/b6-5?,12-7+
• InChIKey: GSYQHMBIUWYKLI-DOHVUMKLSA-N
• XLogP: 3.22
• TPSA: 108.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?

The IUPAC name of 4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (CID 123713789) is 4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.

What is the SMILES notation for 4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?

The canonical SMILES for 4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is COc1ccc(OCC(C)/C=C/c2nc3ncnc(NC4CCN(C(=O)C=CCN(C)C)C4)c3[nH]2)cc1.

What is the InChIKey of 4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?

The InChIKey is GSYQHMBIUWYKLI-DOHVUMKLSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-19(17-37-22-10-8-21(36-4)9-11-22)7-12-23-31-25-26(28-18-29-27(25)32-23)30-20-13-15-34(16-20)24(35)6-5-14-33(2)3/h5-12,18-20H,13-17H2,1-4H3,(H2,28,29,30,31,32)/b6-5?,12-7+.

What are the key properties of 4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?

4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 505.62 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 123713789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).