[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone

C19H24N6O3S — CID 95798541

IUPAC[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
SMILESCS(=O)(=O)c1cnc(N2CCCC2)nc1C1CCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C19H24N6O3S/c1-29(27,28)16-13-22-19(25-8-2-3-9-25)23-17(16)14-4-10-24(11-5-14)18(26)15-12-20-6-7-21-15/h6-7,12-14H,2-5,8-11H2,1H3
InChIKeyNQPBUBDIGBIAMY-UHFFFAOYSA-N
MW416.51 g/mol
LogP1.29
Rot. Bonds4

About [4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone

[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 95798541) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is [4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
PubChem CID95798541
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
SMILESCS(=O)(=O)c1cnc(N2CCCC2)nc1C1CCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C19H24N6O3S/c1-29(27,28)16-13-22-19(25-8-2-3-9-25)23-17(16)14-4-10-24(11-5-14)18(26)15-12-20-6-7-21-15/h6-7,12-14H,2-5,8-11H2,1H3
InChIKeyNQPBUBDIGBIAMY-UHFFFAOYSA-N
XLogP1.29
TPSA109.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone (CID 95798541) is [4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone is CS(=O)(=O)c1cnc(N2CCCC2)nc1C1CCN(C(=O)c2cnccn2)CC1.
What is the InChIKey of [4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is NQPBUBDIGBIAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-29(27,28)16-13-22-19(25-8-2-3-9-25)23-17(16)14-4-10-24(11-5-14)18(26)15-12-20-6-7-21-15/h6-7,12-14H,2-5,8-11H2,1H3.
What are the key properties of [4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone?
[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 416.51 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 95798541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).