4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one

C23H19N5O2 — CID 118131345

IUPAC4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C23H19N5O2/c1-2-17(28-22-19-21(25-12-24-19)26-13-27-22)20-18(14-8-4-3-5-9-14)15-10-6-7-11-16(15)23(29)30-20/h3-13,17H,2H2,1H3,(H2,24,25,26,27,28)
InChIKeyHGVTYPGWBPQQEJ-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.69
Rot. Bonds5

About 4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one

4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one (PubChem CID 118131345) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one.

Molecular Properties

Compound Name4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one
PubChem CID118131345
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C23H19N5O2/c1-2-17(28-22-19-21(25-12-24-19)26-13-27-22)20-18(14-8-4-3-5-9-14)15-10-6-7-11-16(15)23(29)30-20/h3-13,17H,2H2,1H3,(H2,24,25,26,27,28)
InChIKeyHGVTYPGWBPQQEJ-UHFFFAOYSA-N
XLogP4.69
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one?
The IUPAC name of 4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one (CID 118131345) is 4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one.
What is the SMILES notation for 4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one?
The canonical SMILES for 4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one is CCC(Nc1ncnc2nc[nH]c12)c1oc(=O)c2ccccc2c1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one?
The InChIKey is HGVTYPGWBPQQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-2-17(28-22-19-21(25-12-24-19)26-13-27-22)20-18(14-8-4-3-5-9-14)15-10-6-7-11-16(15)23(29)30-20/h3-13,17H,2H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one?
4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one has a molecular weight of 397.44 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isochromen-1-one is sourced from PubChem (CID 118131345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).