1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

C13H20N6O — CID 68573027

IUPAC1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1Cc2nc(N)nc(N3CCN(C)CC3)c2C1
InChIInChI=1S/C13H20N6O/c1-9(20)19-7-10-11(8-19)15-13(14)16-12(10)18-5-3-17(2)4-6-18/h3-8H2,1-2H3,(H2,14,15,16)
InChIKeyYBMNEXSZPZYTTC-UHFFFAOYSA-N
MW276.34 g/mol
LogP-0.33
Rot. Bonds1

About 1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (PubChem CID 68573027) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
PubChem CID68573027
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1Cc2nc(N)nc(N3CCN(C)CC3)c2C1
InChIInChI=1S/C13H20N6O/c1-9(20)19-7-10-11(8-19)15-13(14)16-12(10)18-5-3-17(2)4-6-18/h3-8H2,1-2H3,(H2,14,15,16)
InChIKeyYBMNEXSZPZYTTC-UHFFFAOYSA-N
XLogP-0.33
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (CID 68573027) is 1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is CC(=O)N1Cc2nc(N)nc(N3CCN(C)CC3)c2C1.
What is the InChIKey of 1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The InChIKey is YBMNEXSZPZYTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-9(20)19-7-10-11(8-19)15-13(14)16-12(10)18-5-3-17(2)4-6-18/h3-8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone has a molecular weight of 276.34 g/mol, XLogP of -0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 68573027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).