4-[4-[[2-[6-(2,2-difluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine

C26H31F2N5OS — CID 134230022

IUPAC4-[4-[[2-[6-(2,2-difluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine
SMILESFC(F)Cc1cc2c(N3CCC4(CCN(Cc5ccc(N6CCOCC6)cc5)C4)C3)ncnc2s1
InChIInChI=1S/C26H31F2N5OS/c27-23(28)14-21-13-22-24(29-18-30-25(22)35-21)33-8-6-26(17-33)5-7-31(16-26)15-19-1-3-20(4-2-19)32-9-11-34-12-10-32/h1-4,13,18,23H,5-12,14-17H2
InChIKeyGNAOEQPYQYRVEA-UHFFFAOYSA-N
MW499.63 g/mol
LogP4.44
Rot. Bonds6

About 4-[4-[[2-[6-(2,2-difluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine

4-[4-[[2-[6-(2,2-difluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine (PubChem CID 134230022) has the molecular formula C26H31F2N5OS and a molecular weight of 499.63 g/mol. Its IUPAC name is 4-[4-[[2-[6-(2,2-difluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[[2-[6-(2,2-difluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine
PubChem CID134230022
Molecular FormulaC26H31F2N5OS
Molecular Weight499.63 g/mol
Exact Mass499.22
IUPAC Name4-[4-[[2-[6-(2,2-difluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine
SMILESFC(F)Cc1cc2c(N3CCC4(CCN(Cc5ccc(N6CCOCC6)cc5)C4)C3)ncnc2s1
InChIInChI=1S/C26H31F2N5OS/c27-23(28)14-21-13-22-24(29-18-30-25(22)35-21)33-8-6-26(17-33)5-7-31(16-26)15-19-1-3-20(4-2-19)32-9-11-34-12-10-32/h1-4,13,18,23H,5-12,14-17H2
InChIKeyGNAOEQPYQYRVEA-UHFFFAOYSA-N
XLogP4.44
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.44
H-Bond Donors ≤ 50
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 4-[4-[[2-[6-(2,2-difluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine?
The IUPAC name of 4-[4-[[2-[6-(2,2-difluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine (CID 134230022) is 4-[4-[[2-[6-(2,2-difluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[[2-[6-(2,2-difluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine?
The canonical SMILES for 4-[4-[[2-[6-(2,2-difluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine is FC(F)Cc1cc2c(N3CCC4(CCN(Cc5ccc(N6CCOCC6)cc5)C4)C3)ncnc2s1.
What is the InChIKey of 4-[4-[[2-[6-(2,2-difluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine?
The InChIKey is GNAOEQPYQYRVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5OS/c27-23(28)14-21-13-22-24(29-18-30-25(22)35-21)33-8-6-26(17-33)5-7-31(16-26)15-19-1-3-20(4-2-19)32-9-11-34-12-10-32/h1-4,13,18,23H,5-12,14-17H2.
What are the key properties of 4-[4-[[2-[6-(2,2-difluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine?
4-[4-[[2-[6-(2,2-difluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine has a molecular weight of 499.63 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[6-(2,2-difluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]morpholine is sourced from PubChem (CID 134230022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).