1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)hexan-1-one

C12H19N5O — CID 591262

IUPAC1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)hexan-1-one
SMILESCCCCCC(=O)N1Cc2nc(N)nc(N)c2C1
InChIInChI=1S/C12H19N5O/c1-2-3-4-5-10(18)17-6-8-9(7-17)15-12(14)16-11(8)13/h2-7H2,1H3,(H4,13,14,15,16)
InChIKeyRAFNUPPNCOIIRX-UHFFFAOYSA-N
MW249.32 g/mol
LogP1.06
Rot. Bonds4

About 1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)hexan-1-one

1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)hexan-1-one (PubChem CID 591262) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)hexan-1-one.

Molecular Properties

Compound Name1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)hexan-1-one
PubChem CID591262
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)hexan-1-one
SMILESCCCCCC(=O)N1Cc2nc(N)nc(N)c2C1
InChIInChI=1S/C12H19N5O/c1-2-3-4-5-10(18)17-6-8-9(7-17)15-12(14)16-11(8)13/h2-7H2,1H3,(H4,13,14,15,16)
InChIKeyRAFNUPPNCOIIRX-UHFFFAOYSA-N
XLogP1.06
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)hexan-1-one?
The IUPAC name of 1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)hexan-1-one (CID 591262) is 1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)hexan-1-one.
What is the SMILES notation for 1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)hexan-1-one?
The canonical SMILES for 1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)hexan-1-one is CCCCCC(=O)N1Cc2nc(N)nc(N)c2C1.
What is the InChIKey of 1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)hexan-1-one?
The InChIKey is RAFNUPPNCOIIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-2-3-4-5-10(18)17-6-8-9(7-17)15-12(14)16-11(8)13/h2-7H2,1H3,(H4,13,14,15,16).
What are the key properties of 1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)hexan-1-one?
1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)hexan-1-one has a molecular weight of 249.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)hexan-1-one is sourced from PubChem (CID 591262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).