6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one

C21H24ClN7O2 — CID 71666885

IUPAC6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one
SMILESCN(C)C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H24ClN7O2/c1-26(2)10-3-4-17(30)27-11-9-16(12-27)29-20-18(19(23)24-13-25-20)28(21(29)31)15-7-5-14(22)6-8-15/h3-8,13,16H,9-12H2,1-2H3,(H2,23,24,25)/b4-3+
InChIKeyGQZQUBSTPGWQIH-ONEGZZNKSA-N
MW441.92 g/mol
LogP1.71
Rot. Bonds5

About 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one

6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one (PubChem CID 71666885) has the molecular formula C21H24ClN7O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one.

Molecular Properties

Compound Name6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one
PubChem CID71666885
Molecular FormulaC21H24ClN7O2
Molecular Weight441.92 g/mol
Exact Mass441.17
IUPAC Name6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one
SMILESCN(C)C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H24ClN7O2/c1-26(2)10-3-4-17(30)27-11-9-16(12-27)29-20-18(19(23)24-13-25-20)28(21(29)31)15-7-5-14(22)6-8-15/h3-8,13,16H,9-12H2,1-2H3,(H2,23,24,25)/b4-3+
InChIKeyGQZQUBSTPGWQIH-ONEGZZNKSA-N
XLogP1.71
TPSA102.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one?
The IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one (CID 71666885) is 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one.
What is the SMILES notation for 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one?
The canonical SMILES for 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one is CN(C)C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one?
The InChIKey is GQZQUBSTPGWQIH-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H24ClN7O2/c1-26(2)10-3-4-17(30)27-11-9-16(12-27)29-20-18(19(23)24-13-25-20)28(21(29)31)15-7-5-14(22)6-8-15/h3-8,13,16H,9-12H2,1-2H3,(H2,23,24,25)/b4-3+.
What are the key properties of 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one?
6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one has a molecular weight of 441.92 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one is sourced from PubChem (CID 71666885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).