(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyrimidin-4-ylpiperazin-1-yl)methanone

C21H22N6O3S — CID 62705659

IUPAC(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccncn2)CC1
InChIInChI=1S/C21H22N6O3S/c28-21(26-10-8-25(9-11-26)20-5-7-23-15-24-20)17-13-27(14-17)31(29,30)19-3-1-2-16-12-22-6-4-18(16)19/h1-7,12,15,17H,8-11,13-14H2
InChIKeySENACPRMGTWPOB-UHFFFAOYSA-N
MW438.51 g/mol
LogP0.99
Rot. Bonds4

About (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyrimidin-4-ylpiperazin-1-yl)methanone

(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 62705659) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID62705659
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccncn2)CC1
InChIInChI=1S/C21H22N6O3S/c28-21(26-10-8-25(9-11-26)20-5-7-23-15-24-20)17-13-27(14-17)31(29,30)19-3-1-2-16-12-22-6-4-18(16)19/h1-7,12,15,17H,8-11,13-14H2
InChIKeySENACPRMGTWPOB-UHFFFAOYSA-N
XLogP0.99
TPSA99.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyrimidin-4-ylpiperazin-1-yl)methanone (CID 62705659) is (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyrimidin-4-ylpiperazin-1-yl)methanone is O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccncn2)CC1.
What is the InChIKey of (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is SENACPRMGTWPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c28-21(26-10-8-25(9-11-26)20-5-7-23-15-24-20)17-13-27(14-17)31(29,30)19-3-1-2-16-12-22-6-4-18(16)19/h1-7,12,15,17H,8-11,13-14H2.
What are the key properties of (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyrimidin-4-ylpiperazin-1-yl)methanone?
(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 438.51 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62705659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).