1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide

C19H32N6O3S — CID 55618309

IUPAC1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCCC1C(=O)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H32N6O3S/c1-2-16-29(27,28)25-11-3-6-17(25)18(26)20-9-5-10-23-12-14-24(15-13-23)19-21-7-4-8-22-19/h4,7-8,17H,2-3,5-6,9-16H2,1H3,(H,20,26)
InChIKeyMRXRPMCNLKILOI-UHFFFAOYSA-N
MW424.57 g/mol
LogP0.31
Rot. Bonds9

About 1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide

1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide (PubChem CID 55618309) has the molecular formula C19H32N6O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide
PubChem CID55618309
Molecular FormulaC19H32N6O3S
Molecular Weight424.57 g/mol
Exact Mass424.23
IUPAC Name1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCCC1C(=O)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H32N6O3S/c1-2-16-29(27,28)25-11-3-6-17(25)18(26)20-9-5-10-23-12-14-24(15-13-23)19-21-7-4-8-22-19/h4,7-8,17H,2-3,5-6,9-16H2,1H3,(H,20,26)
InChIKeyMRXRPMCNLKILOI-UHFFFAOYSA-N
XLogP0.31
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide (CID 55618309) is 1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide is CCCS(=O)(=O)N1CCCC1C(=O)NCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide?
The InChIKey is MRXRPMCNLKILOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O3S/c1-2-16-29(27,28)25-11-3-6-17(25)18(26)20-9-5-10-23-12-14-24(15-13-23)19-21-7-4-8-22-19/h4,7-8,17H,2-3,5-6,9-16H2,1H3,(H,20,26).
What are the key properties of 1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide?
1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 0.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55618309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).