5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C22H28N6O2 — CID 16882909

IUPAC5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCN1CCN(C(=O)CCn2c(C)nc3c(cnn3-c3ccc(C)cc3)c2=O)CC1
InChIInChI=1S/C22H28N6O2/c1-4-25-11-13-26(14-12-25)20(29)9-10-27-17(3)24-21-19(22(27)30)15-23-28(21)18-7-5-16(2)6-8-18/h5-8,15H,4,9-14H2,1-3H3
InChIKeyHNCWWSVFTSVRHB-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.75
Rot. Bonds5

About 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 16882909) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID16882909
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCN1CCN(C(=O)CCn2c(C)nc3c(cnn3-c3ccc(C)cc3)c2=O)CC1
InChIInChI=1S/C22H28N6O2/c1-4-25-11-13-26(14-12-25)20(29)9-10-27-17(3)24-21-19(22(27)30)15-23-28(21)18-7-5-16(2)6-8-18/h5-8,15H,4,9-14H2,1-3H3
InChIKeyHNCWWSVFTSVRHB-UHFFFAOYSA-N
XLogP1.75
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 16882909) is 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is CCN1CCN(C(=O)CCn2c(C)nc3c(cnn3-c3ccc(C)cc3)c2=O)CC1.
What is the InChIKey of 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HNCWWSVFTSVRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-4-25-11-13-26(14-12-25)20(29)9-10-27-17(3)24-21-19(22(27)30)15-23-28(21)18-7-5-16(2)6-8-18/h5-8,15H,4,9-14H2,1-3H3.
What are the key properties of 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 408.51 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 16882909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).