(1-methylsulfonylpiperidin-4-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

C21H27N5O3S — CID 56764806

IUPAC(1-methylsulfonylpiperidin-4-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCN(c3cc(-c4ccccc4)ncn3)CC2)CC1
InChIInChI=1S/C21H27N5O3S/c1-30(28,29)26-9-7-18(8-10-26)21(27)25-13-11-24(12-14-25)20-15-19(22-16-23-20)17-5-3-2-4-6-17/h2-6,15-16,18H,7-14H2,1H3
InChIKeyZHUWAAXPUHLDLP-UHFFFAOYSA-N
MW429.55 g/mol
LogP1.46
Rot. Bonds4

About (1-methylsulfonylpiperidin-4-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

(1-methylsulfonylpiperidin-4-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 56764806) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is (1-methylsulfonylpiperidin-4-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylsulfonylpiperidin-4-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID56764806
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name(1-methylsulfonylpiperidin-4-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCN(c3cc(-c4ccccc4)ncn3)CC2)CC1
InChIInChI=1S/C21H27N5O3S/c1-30(28,29)26-9-7-18(8-10-26)21(27)25-13-11-24(12-14-25)20-15-19(22-16-23-20)17-5-3-2-4-6-17/h2-6,15-16,18H,7-14H2,1H3
InChIKeyZHUWAAXPUHLDLP-UHFFFAOYSA-N
XLogP1.46
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonylpiperidin-4-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (1-methylsulfonylpiperidin-4-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 56764806) is (1-methylsulfonylpiperidin-4-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-methylsulfonylpiperidin-4-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (1-methylsulfonylpiperidin-4-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is CS(=O)(=O)N1CCC(C(=O)N2CCN(c3cc(-c4ccccc4)ncn3)CC2)CC1.
What is the InChIKey of (1-methylsulfonylpiperidin-4-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is ZHUWAAXPUHLDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-30(28,29)26-9-7-18(8-10-26)21(27)25-13-11-24(12-14-25)20-15-19(22-16-23-20)17-5-3-2-4-6-17/h2-6,15-16,18H,7-14H2,1H3.
What are the key properties of (1-methylsulfonylpiperidin-4-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
(1-methylsulfonylpiperidin-4-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 429.55 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonylpiperidin-4-yl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 56764806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).