1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone

C16H17N5O — CID 117092303

IUPAC1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone
SMILESCCCNc1ncnc2nc(-c3cccc(C(C)=O)c3)[nH]c12
InChIInChI=1S/C16H17N5O/c1-3-7-17-15-13-16(19-9-18-15)21-14(20-13)12-6-4-5-11(8-12)10(2)22/h4-6,8-9H,3,7H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyHTACSZWMZJCMOK-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.04
Rot. Bonds5

About 1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone

1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone (PubChem CID 117092303) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone
PubChem CID117092303
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone
SMILESCCCNc1ncnc2nc(-c3cccc(C(C)=O)c3)[nH]c12
InChIInChI=1S/C16H17N5O/c1-3-7-17-15-13-16(19-9-18-15)21-14(20-13)12-6-4-5-11(8-12)10(2)22/h4-6,8-9H,3,7H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyHTACSZWMZJCMOK-UHFFFAOYSA-N
XLogP3.04
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone (CID 117092303) is 1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone is CCCNc1ncnc2nc(-c3cccc(C(C)=O)c3)[nH]c12.
What is the InChIKey of 1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone?
The InChIKey is HTACSZWMZJCMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-3-7-17-15-13-16(19-9-18-15)21-14(20-13)12-6-4-5-11(8-12)10(2)22/h4-6,8-9H,3,7H2,1-2H3,(H2,17,18,19,20,21).
What are the key properties of 1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone?
1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone has a molecular weight of 295.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone is sourced from PubChem (CID 117092303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).