O-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine

C25H22F3N7O2S — CID 58922950

IUPACO-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine
SMILESNOOSc1cccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ncccn4)CC3)c2-c2ccccc2)c1
InChIInChI=1S/C25H22F3N7O2S/c26-25(27,28)23-32-21(18-8-4-9-19(16-18)38-37-36-29)20(17-6-2-1-3-7-17)22(33-23)34-12-14-35(15-13-34)24-30-10-5-11-31-24/h1-11,16H,12-15,29H2
InChIKeyUGVVQRHGNQFELY-UHFFFAOYSA-N
MW541.56 g/mol
LogP4.78
Rot. Bonds7

About O-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine

O-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine (PubChem CID 58922950) has the molecular formula C25H22F3N7O2S and a molecular weight of 541.56 g/mol. Its IUPAC name is O-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine.

Molecular Properties

Compound NameO-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine
PubChem CID58922950
Molecular FormulaC25H22F3N7O2S
Molecular Weight541.56 g/mol
Exact Mass541.15
IUPAC NameO-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine
SMILESNOOSc1cccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ncccn4)CC3)c2-c2ccccc2)c1
InChIInChI=1S/C25H22F3N7O2S/c26-25(27,28)23-32-21(18-8-4-9-19(16-18)38-37-36-29)20(17-6-2-1-3-7-17)22(33-23)34-12-14-35(15-13-34)24-30-10-5-11-31-24/h1-11,16H,12-15,29H2
InChIKeyUGVVQRHGNQFELY-UHFFFAOYSA-N
XLogP4.78
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine?
The IUPAC name of O-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine (CID 58922950) is O-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine.
What is the SMILES notation for O-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine?
The canonical SMILES for O-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine is NOOSc1cccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ncccn4)CC3)c2-c2ccccc2)c1.
What is the InChIKey of O-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine?
The InChIKey is UGVVQRHGNQFELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O2S/c26-25(27,28)23-32-21(18-8-4-9-19(16-18)38-37-36-29)20(17-6-2-1-3-7-17)22(33-23)34-12-14-35(15-13-34)24-30-10-5-11-31-24/h1-11,16H,12-15,29H2.
What are the key properties of O-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine?
O-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine has a molecular weight of 541.56 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-[5-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]sulfanyloxyhydroxylamine is sourced from PubChem (CID 58922950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).