4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one

C22H24N6O2 — CID 146461884

IUPAC4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
SMILESCc1cnn(-c2ncc(CN3CCNC(c4ccc5c(c4C)COC5=O)C3)cn2)c1
InChIInChI=1S/C22H24N6O2/c1-14-7-26-28(10-14)22-24-8-16(9-25-22)11-27-6-5-23-20(12-27)17-3-4-18-19(15(17)2)13-30-21(18)29/h3-4,7-10,20,23H,5-6,11-13H2,1-2H3
InChIKeyXAEKPNJVVOSRKN-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.10
Rot. Bonds4

About 4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one

4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one (PubChem CID 146461884) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
PubChem CID146461884
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
SMILESCc1cnn(-c2ncc(CN3CCNC(c4ccc5c(c4C)COC5=O)C3)cn2)c1
InChIInChI=1S/C22H24N6O2/c1-14-7-26-28(10-14)22-24-8-16(9-25-22)11-27-6-5-23-20(12-27)17-3-4-18-19(15(17)2)13-30-21(18)29/h3-4,7-10,20,23H,5-6,11-13H2,1-2H3
InChIKeyXAEKPNJVVOSRKN-UHFFFAOYSA-N
XLogP2.10
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one (CID 146461884) is 4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one is Cc1cnn(-c2ncc(CN3CCNC(c4ccc5c(c4C)COC5=O)C3)cn2)c1.
What is the InChIKey of 4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is XAEKPNJVVOSRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-14-7-26-28(10-14)22-24-8-16(9-25-22)11-27-6-5-23-20(12-27)17-3-4-18-19(15(17)2)13-30-21(18)29/h3-4,7-10,20,23H,5-6,11-13H2,1-2H3.
What are the key properties of 4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one?
4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 404.47 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 146461884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).