6-amino-7-[4-(3-chlorophenoxy)phenyl]-9-[(3R)-3-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one

C27H28ClN7O3 — CID 118064034

About 6-amino-7-[4-(3-chlorophenoxy)phenyl]-9-[(3R)-3-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one

6-amino-7-[4-(3-chlorophenoxy)phenyl]-9-[(3R)-3-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one (PubChem CID 118064034) has the molecular formula C27H28ClN7O3 and a molecular weight of 534.02 g/mol. Its IUPAC name is 6-amino-7-[4-(3-chlorophenoxy)phenyl]-9-[(3R)-3-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one.

Molecular Properties

• Compound Name: 6-amino-7-[4-(3-chlorophenoxy)phenyl]-9-[(3R)-3-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one
• PubChem CID: 118064034
• Molecular Formula: C27H28ClN7O3
• Molecular Weight: 534.02 g/mol
• Exact Mass: 533.19
• IUPAC Name: 6-amino-7-[4-(3-chlorophenoxy)phenyl]-9-[(3R)-3-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one
• SMILES: CN(C)C/C=C/C(=O)[C@@]1(n2c(=O)n(-c3ccc(Oc4cccc(Cl)c4)cc3)c3c(N)ncnc32)CCNC1
• InChI: InChI=1S/C27H28ClN7O3/c1-33(2)14-4-7-22(36)27(12-13-30-16-27)35-25-23(24(29)31-17-32-25)34(26(35)37)19-8-10-20(11-9-19)38-21-6-3-5-18(28)15-21/h3-11,15,17,30H,12-14,16H2,1-2H3,(H2,29,31,32)/b7-4+/t27-/m1/s1
• InChIKey: SFOYAVGKNXKRGK-ROJSOIAYSA-N
• XLogP: 2.99
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.02
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[4-(3-chlorophenoxy)phenyl]-9-[(3R)-3-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one?

The IUPAC name of 6-amino-7-[4-(3-chlorophenoxy)phenyl]-9-[(3R)-3-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one (CID 118064034) is 6-amino-7-[4-(3-chlorophenoxy)phenyl]-9-[(3R)-3-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one.

What is the SMILES notation for 6-amino-7-[4-(3-chlorophenoxy)phenyl]-9-[(3R)-3-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one?

The canonical SMILES for 6-amino-7-[4-(3-chlorophenoxy)phenyl]-9-[(3R)-3-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one is CN(C)C/C=C/C(=O)[C@@]1(n2c(=O)n(-c3ccc(Oc4cccc(Cl)c4)cc3)c3c(N)ncnc32)CCNC1.

What is the InChIKey of 6-amino-7-[4-(3-chlorophenoxy)phenyl]-9-[(3R)-3-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one?

The InChIKey is SFOYAVGKNXKRGK-ROJSOIAYSA-N. The full InChI is InChI=1S/C27H28ClN7O3/c1-33(2)14-4-7-22(36)27(12-13-30-16-27)35-25-23(24(29)31-17-32-25)34(26(35)37)19-8-10-20(11-9-19)38-21-6-3-5-18(28)15-21/h3-11,15,17,30H,12-14,16H2,1-2H3,(H2,29,31,32)/b7-4+/t27-/m1/s1.

What are the key properties of 6-amino-7-[4-(3-chlorophenoxy)phenyl]-9-[(3R)-3-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one?

6-amino-7-[4-(3-chlorophenoxy)phenyl]-9-[(3R)-3-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one has a molecular weight of 534.02 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-7-[4-(3-chlorophenoxy)phenyl]-9-[(3R)-3-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one is sourced from PubChem (CID 118064034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).