[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-phenylmethanone

C18H20N6O — CID 155545659

IUPAC[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-phenylmethanone
SMILESCN1CCN(c2nc(C(=O)c3ccccc3)c3cnn(C)c3n2)CC1
InChIInChI=1S/C18H20N6O/c1-22-8-10-24(11-9-22)18-20-15(14-12-19-23(2)17(14)21-18)16(25)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyVHOJFOQFHMZYKX-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.35
Rot. Bonds3

About [1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-phenylmethanone

[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-phenylmethanone (PubChem CID 155545659) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is [1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-phenylmethanone
PubChem CID155545659
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-phenylmethanone
SMILESCN1CCN(c2nc(C(=O)c3ccccc3)c3cnn(C)c3n2)CC1
InChIInChI=1S/C18H20N6O/c1-22-8-10-24(11-9-22)18-20-15(14-12-19-23(2)17(14)21-18)16(25)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyVHOJFOQFHMZYKX-UHFFFAOYSA-N
XLogP1.35
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-phenylmethanone?
The IUPAC name of [1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-phenylmethanone (CID 155545659) is [1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-phenylmethanone is CN1CCN(c2nc(C(=O)c3ccccc3)c3cnn(C)c3n2)CC1.
What is the InChIKey of [1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-phenylmethanone?
The InChIKey is VHOJFOQFHMZYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-22-8-10-24(11-9-22)18-20-15(14-12-19-23(2)17(14)21-18)16(25)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3.
What are the key properties of [1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-phenylmethanone?
[1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-phenylmethanone has a molecular weight of 336.40 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-phenylmethanone is sourced from PubChem (CID 155545659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).