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

C17H28N6O5 — CID 86647787

IUPACacetic acid;1-[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.CC(=O)O.CC(=O)O
InChIInChI=1S/C13H20N6O.2C2H4O2/c1-9(20)19-7-10-11(8-19)15-13(14)16-12(10)18-5-3-17(2)4-6-18;2*1-2(3)4/h3-8H2,1-2H3,(H2,14,15,16);2*1H3,(H,3,4)
InChIKeyRVEFALWFZAMVLN-UHFFFAOYSA-N
MW396.45 g/mol
LogP-0.15
Rot. Bonds1

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

acetic acid;1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (PubChem CID 86647787) has the molecular formula C17H28N6O5 and a molecular weight of 396.45 g/mol. Its IUPAC name is acetic acid;1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Nameacetic acid;1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
PubChem CID86647787
Molecular FormulaC17H28N6O5
Molecular Weight396.45 g/mol
Exact Mass396.21
IUPAC Nameacetic acid;1-[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.CC(=O)O.CC(=O)O
InChIInChI=1S/C13H20N6O.2C2H4O2/c1-9(20)19-7-10-11(8-19)15-13(14)16-12(10)18-5-3-17(2)4-6-18;2*1-2(3)4/h3-8H2,1-2H3,(H2,14,15,16);2*1H3,(H,3,4)
InChIKeyRVEFALWFZAMVLN-UHFFFAOYSA-N
XLogP-0.15
TPSA153.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The IUPAC name of acetic acid;1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (CID 86647787) is acetic acid;1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for acetic acid;1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for acetic acid;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.CC(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The InChIKey is RVEFALWFZAMVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O.2C2H4O2/c1-9(20)19-7-10-11(8-19)15-13(14)16-12(10)18-5-3-17(2)4-6-18;2*1-2(3)4/h3-8H2,1-2H3,(H2,14,15,16);2*1H3,(H,3,4).
What are the key properties of acetic acid;1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
acetic acid;1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone has a molecular weight of 396.45 g/mol, XLogP of -0.15, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[2-amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 86647787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).