1-[4-[[2-(methylamino)-7H-purin-6-yl]amino]phenyl]ethanone

C14H14N6O — CID 122178650

IUPAC1-[4-[[2-(methylamino)-7H-purin-6-yl]amino]phenyl]ethanone
SMILESCNc1nc(Nc2ccc(C(C)=O)cc2)c2[nH]cnc2n1
InChIInChI=1S/C14H14N6O/c1-8(21)9-3-5-10(6-4-9)18-13-11-12(17-7-16-11)19-14(15-2)20-13/h3-7H,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyPQAWEHLLAGPQNK-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.34
Rot. Bonds4

About 1-[4-[[2-(methylamino)-7H-purin-6-yl]amino]phenyl]ethanone

1-[4-[[2-(methylamino)-7H-purin-6-yl]amino]phenyl]ethanone (PubChem CID 122178650) has the molecular formula C14H14N6O and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-[4-[[2-(methylamino)-7H-purin-6-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(methylamino)-7H-purin-6-yl]amino]phenyl]ethanone
PubChem CID122178650
Molecular FormulaC14H14N6O
Molecular Weight282.31 g/mol
Exact Mass282.12
IUPAC Name1-[4-[[2-(methylamino)-7H-purin-6-yl]amino]phenyl]ethanone
SMILESCNc1nc(Nc2ccc(C(C)=O)cc2)c2[nH]cnc2n1
InChIInChI=1S/C14H14N6O/c1-8(21)9-3-5-10(6-4-9)18-13-11-12(17-7-16-11)19-14(15-2)20-13/h3-7H,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyPQAWEHLLAGPQNK-UHFFFAOYSA-N
XLogP2.34
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(methylamino)-7H-purin-6-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[2-(methylamino)-7H-purin-6-yl]amino]phenyl]ethanone (CID 122178650) is 1-[4-[[2-(methylamino)-7H-purin-6-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[2-(methylamino)-7H-purin-6-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[2-(methylamino)-7H-purin-6-yl]amino]phenyl]ethanone is CNc1nc(Nc2ccc(C(C)=O)cc2)c2[nH]cnc2n1.
What is the InChIKey of 1-[4-[[2-(methylamino)-7H-purin-6-yl]amino]phenyl]ethanone?
The InChIKey is PQAWEHLLAGPQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O/c1-8(21)9-3-5-10(6-4-9)18-13-11-12(17-7-16-11)19-14(15-2)20-13/h3-7H,1-2H3,(H3,15,16,17,18,19,20).
What are the key properties of 1-[4-[[2-(methylamino)-7H-purin-6-yl]amino]phenyl]ethanone?
1-[4-[[2-(methylamino)-7H-purin-6-yl]amino]phenyl]ethanone has a molecular weight of 282.31 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(methylamino)-7H-purin-6-yl]amino]phenyl]ethanone is sourced from PubChem (CID 122178650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).