4-methyl-7-[(E)-5-(6-pyrrolidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one

C24H25N5O3 — CID 155563421

IUPAC4-methyl-7-[(E)-5-(6-pyrrolidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OC/C=C/CCn3cnc4c(N5CCCC5)ncnc43)ccc12
InChIInChI=1S/C24H25N5O3/c1-17-13-21(30)32-20-14-18(7-8-19(17)20)31-12-6-2-3-11-29-16-27-22-23(25-15-26-24(22)29)28-9-4-5-10-28/h2,6-8,13-16H,3-5,9-12H2,1H3/b6-2+
InChIKeyWWAHUYNBIDKTEF-QHHAFSJGSA-N
MW431.50 g/mol
LogP3.87
Rot. Bonds7

About 4-methyl-7-[(E)-5-(6-pyrrolidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one

4-methyl-7-[(E)-5-(6-pyrrolidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one (PubChem CID 155563421) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-methyl-7-[(E)-5-(6-pyrrolidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[(E)-5-(6-pyrrolidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one
PubChem CID155563421
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name4-methyl-7-[(E)-5-(6-pyrrolidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OC/C=C/CCn3cnc4c(N5CCCC5)ncnc43)ccc12
InChIInChI=1S/C24H25N5O3/c1-17-13-21(30)32-20-14-18(7-8-19(17)20)31-12-6-2-3-11-29-16-27-22-23(25-15-26-24(22)29)28-9-4-5-10-28/h2,6-8,13-16H,3-5,9-12H2,1H3/b6-2+
InChIKeyWWAHUYNBIDKTEF-QHHAFSJGSA-N
XLogP3.87
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(E)-5-(6-pyrrolidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[(E)-5-(6-pyrrolidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one (CID 155563421) is 4-methyl-7-[(E)-5-(6-pyrrolidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[(E)-5-(6-pyrrolidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[(E)-5-(6-pyrrolidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one is Cc1cc(=O)oc2cc(OC/C=C/CCn3cnc4c(N5CCCC5)ncnc43)ccc12.
What is the InChIKey of 4-methyl-7-[(E)-5-(6-pyrrolidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one?
The InChIKey is WWAHUYNBIDKTEF-QHHAFSJGSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-17-13-21(30)32-20-14-18(7-8-19(17)20)31-12-6-2-3-11-29-16-27-22-23(25-15-26-24(22)29)28-9-4-5-10-28/h2,6-8,13-16H,3-5,9-12H2,1H3/b6-2+.
What are the key properties of 4-methyl-7-[(E)-5-(6-pyrrolidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one?
4-methyl-7-[(E)-5-(6-pyrrolidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one has a molecular weight of 431.50 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(E)-5-(6-pyrrolidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one is sourced from PubChem (CID 155563421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).