2-[[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-methylamino]ethanol

C24H25FN4O2S — CID 129295514

IUPAC2-[[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-methylamino]ethanol
SMILESCc1ccc(F)c(-c2cnc(N3CC4(COC4)c4ccc(SN(C)CCO)cc43)nc2)c1
InChIInChI=1S/C24H25FN4O2S/c1-16-3-6-21(25)19(9-16)17-11-26-23(27-12-17)29-13-24(14-31-15-24)20-5-4-18(10-22(20)29)32-28(2)7-8-30/h3-6,9-12,30H,7-8,13-15H2,1-2H3
InChIKeyBEKITSWBLXYXJI-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.94
Rot. Bonds6

About 2-[[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-methylamino]ethanol

2-[[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-methylamino]ethanol (PubChem CID 129295514) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-methylamino]ethanol
PubChem CID129295514
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC Name2-[[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-methylamino]ethanol
SMILESCc1ccc(F)c(-c2cnc(N3CC4(COC4)c4ccc(SN(C)CCO)cc43)nc2)c1
InChIInChI=1S/C24H25FN4O2S/c1-16-3-6-21(25)19(9-16)17-11-26-23(27-12-17)29-13-24(14-31-15-24)20-5-4-18(10-22(20)29)32-28(2)7-8-30/h3-6,9-12,30H,7-8,13-15H2,1-2H3
InChIKeyBEKITSWBLXYXJI-UHFFFAOYSA-N
XLogP3.94
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-methylamino]ethanol?
The IUPAC name of 2-[[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-methylamino]ethanol (CID 129295514) is 2-[[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-methylamino]ethanol.
What is the SMILES notation for 2-[[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-methylamino]ethanol?
The canonical SMILES for 2-[[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-methylamino]ethanol is Cc1ccc(F)c(-c2cnc(N3CC4(COC4)c4ccc(SN(C)CCO)cc43)nc2)c1.
What is the InChIKey of 2-[[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-methylamino]ethanol?
The InChIKey is BEKITSWBLXYXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-16-3-6-21(25)19(9-16)17-11-26-23(27-12-17)29-13-24(14-31-15-24)20-5-4-18(10-22(20)29)32-28(2)7-8-30/h3-6,9-12,30H,7-8,13-15H2,1-2H3.
What are the key properties of 2-[[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-methylamino]ethanol?
2-[[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-methylamino]ethanol has a molecular weight of 452.56 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-methylamino]ethanol is sourced from PubChem (CID 129295514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).