1-methylsulfonyl-3-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]pyrrolidin-3-ol

C18H25N5O3S — CID 126894532

IUPAC1-methylsulfonyl-3-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]pyrrolidin-3-ol
SMILESCS(=O)(=O)N1CCC(O)(CN2CCN(c3ccc4ncncc4c3)CC2)C1
InChIInChI=1S/C18H25N5O3S/c1-27(25,26)23-5-4-18(24,13-23)12-21-6-8-22(9-7-21)16-2-3-17-15(10-16)11-19-14-20-17/h2-3,10-11,14,24H,4-9,12-13H2,1H3
InChIKeyZBEKWXIAFWIING-UHFFFAOYSA-N
MW391.50 g/mol
LogP0.15
Rot. Bonds4

About 1-methylsulfonyl-3-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]pyrrolidin-3-ol

1-methylsulfonyl-3-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]pyrrolidin-3-ol (PubChem CID 126894532) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-methylsulfonyl-3-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-methylsulfonyl-3-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]pyrrolidin-3-ol
PubChem CID126894532
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name1-methylsulfonyl-3-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]pyrrolidin-3-ol
SMILESCS(=O)(=O)N1CCC(O)(CN2CCN(c3ccc4ncncc4c3)CC2)C1
InChIInChI=1S/C18H25N5O3S/c1-27(25,26)23-5-4-18(24,13-23)12-21-6-8-22(9-7-21)16-2-3-17-15(10-16)11-19-14-20-17/h2-3,10-11,14,24H,4-9,12-13H2,1H3
InChIKeyZBEKWXIAFWIING-UHFFFAOYSA-N
XLogP0.15
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-methylsulfonyl-3-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]pyrrolidin-3-ol (CID 126894532) is 1-methylsulfonyl-3-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-methylsulfonyl-3-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-methylsulfonyl-3-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]pyrrolidin-3-ol is CS(=O)(=O)N1CCC(O)(CN2CCN(c3ccc4ncncc4c3)CC2)C1.
What is the InChIKey of 1-methylsulfonyl-3-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]pyrrolidin-3-ol?
The InChIKey is ZBEKWXIAFWIING-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-27(25,26)23-5-4-18(24,13-23)12-21-6-8-22(9-7-21)16-2-3-17-15(10-16)11-19-14-20-17/h2-3,10-11,14,24H,4-9,12-13H2,1H3.
What are the key properties of 1-methylsulfonyl-3-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]pyrrolidin-3-ol?
1-methylsulfonyl-3-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]pyrrolidin-3-ol has a molecular weight of 391.50 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 126894532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).