(4-methylsulfonylpiperazin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone

C18H25N7O3S — CID 56724677

IUPAC(4-methylsulfonylpiperazin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone
SMILESCS(=O)(=O)N1CCN(C(=O)C2CCCN(c3cc(-n4cccn4)ncn3)C2)CC1
InChIInChI=1S/C18H25N7O3S/c1-29(27,28)24-10-8-22(9-11-24)18(26)15-4-2-6-23(13-15)16-12-17(20-14-19-16)25-7-3-5-21-25/h3,5,7,12,14-15H,2,4,6,8-11,13H2,1H3
InChIKeyXRZHQVWKEBMDAK-UHFFFAOYSA-N
MW419.51 g/mol
LogP-0.02
Rot. Bonds4

About (4-methylsulfonylpiperazin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone

(4-methylsulfonylpiperazin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone (PubChem CID 56724677) has the molecular formula C18H25N7O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is (4-methylsulfonylpiperazin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfonylpiperazin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone
PubChem CID56724677
Molecular FormulaC18H25N7O3S
Molecular Weight419.51 g/mol
Exact Mass419.17
IUPAC Name(4-methylsulfonylpiperazin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone
SMILESCS(=O)(=O)N1CCN(C(=O)C2CCCN(c3cc(-n4cccn4)ncn3)C2)CC1
InChIInChI=1S/C18H25N7O3S/c1-29(27,28)24-10-8-22(9-11-24)18(26)15-4-2-6-23(13-15)16-12-17(20-14-19-16)25-7-3-5-21-25/h3,5,7,12,14-15H,2,4,6,8-11,13H2,1H3
InChIKeyXRZHQVWKEBMDAK-UHFFFAOYSA-N
XLogP-0.02
TPSA104.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperazin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone?
The IUPAC name of (4-methylsulfonylpiperazin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone (CID 56724677) is (4-methylsulfonylpiperazin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone.
What is the SMILES notation for (4-methylsulfonylpiperazin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone?
The canonical SMILES for (4-methylsulfonylpiperazin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone is CS(=O)(=O)N1CCN(C(=O)C2CCCN(c3cc(-n4cccn4)ncn3)C2)CC1.
What is the InChIKey of (4-methylsulfonylpiperazin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone?
The InChIKey is XRZHQVWKEBMDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O3S/c1-29(27,28)24-10-8-22(9-11-24)18(26)15-4-2-6-23(13-15)16-12-17(20-14-19-16)25-7-3-5-21-25/h3,5,7,12,14-15H,2,4,6,8-11,13H2,1H3.
What are the key properties of (4-methylsulfonylpiperazin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone?
(4-methylsulfonylpiperazin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone has a molecular weight of 419.51 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperazin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 56724677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).