2-[N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]anilino]ethanol

C25H30F3N5OS — CID 134229965

IUPAC2-[N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]anilino]ethanol
SMILESCN(CCO)c1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C25H30F3N5OS/c1-31(10-11-34)19-4-2-18(3-5-19)14-32-8-6-24(15-32)7-9-33(16-24)22-21-12-20(13-25(26,27)28)35-23(21)30-17-29-22/h2-5,12,17,34H,6-11,13-16H2,1H3
InChIKeyZMANLUSBOAYIAF-UHFFFAOYSA-N
MW505.61 g/mol
LogP4.33
Rot. Bonds7

About 2-[N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]anilino]ethanol

2-[N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]anilino]ethanol (PubChem CID 134229965) has the molecular formula C25H30F3N5OS and a molecular weight of 505.61 g/mol. Its IUPAC name is 2-[N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]anilino]ethanol
PubChem CID134229965
Molecular FormulaC25H30F3N5OS
Molecular Weight505.61 g/mol
Exact Mass505.21
IUPAC Name2-[N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]anilino]ethanol
SMILESCN(CCO)c1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C25H30F3N5OS/c1-31(10-11-34)19-4-2-18(3-5-19)14-32-8-6-24(15-32)7-9-33(16-24)22-21-12-20(13-25(26,27)28)35-23(21)30-17-29-22/h2-5,12,17,34H,6-11,13-16H2,1H3
InChIKeyZMANLUSBOAYIAF-UHFFFAOYSA-N
XLogP4.33
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]anilino]ethanol?
The IUPAC name of 2-[N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]anilino]ethanol (CID 134229965) is 2-[N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]anilino]ethanol.
What is the SMILES notation for 2-[N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]anilino]ethanol?
The canonical SMILES for 2-[N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]anilino]ethanol is CN(CCO)c1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.
What is the InChIKey of 2-[N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]anilino]ethanol?
The InChIKey is ZMANLUSBOAYIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5OS/c1-31(10-11-34)19-4-2-18(3-5-19)14-32-8-6-24(15-32)7-9-33(16-24)22-21-12-20(13-25(26,27)28)35-23(21)30-17-29-22/h2-5,12,17,34H,6-11,13-16H2,1H3.
What are the key properties of 2-[N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]anilino]ethanol?
2-[N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]anilino]ethanol has a molecular weight of 505.61 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]anilino]ethanol is sourced from PubChem (CID 134229965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).