2-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C22H26FN5O2S — CID 25265176

IUPAC2-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CC4CC3CN4c3ccc(F)cc3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H26FN5O2S/c23-14-1-3-16(4-2-14)27-12-18-11-17(27)13-28(18)22-25-19-7-10-31(29)20(19)21(26-22)24-15-5-8-30-9-6-15/h1-4,15,17-18H,5-13H2,(H,24,25,26)
InChIKeyMCBPEGRSNRHGMM-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.34
Rot. Bonds4

About 2-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 25265176) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID25265176
Molecular FormulaC22H26FN5O2S
Molecular Weight443.55 g/mol
Exact Mass443.18
IUPAC Name2-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CC4CC3CN4c3ccc(F)cc3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H26FN5O2S/c23-14-1-3-16(4-2-14)27-12-18-11-17(27)13-28(18)22-25-19-7-10-31(29)20(19)21(26-22)24-15-5-8-30-9-6-15/h1-4,15,17-18H,5-13H2,(H,24,25,26)
InChIKeyMCBPEGRSNRHGMM-UHFFFAOYSA-N
XLogP2.34
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-[5-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 25264735
4-[4-(3-Fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-1-phenylpiperazin-2-one
CID 25265031
2-[5-(4-bromophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 25265033
[1-[[2-[5-(3-Fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 25265173
[1-[[2-[5-(4-Fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 25265174
2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 25265175
2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 25265323
2-[4-(4-fluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 25266377
N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 25270587
2-[4-(3-fluorophenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 42606658
2-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 46891941
4-[4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]-1H-pyridin-2-one
CID 46892072

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 25265176) is 2-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CC4CC3CN4c3ccc(F)cc3)nc(NC3CCOCC3)c21.
What is the InChIKey of 2-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is MCBPEGRSNRHGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c23-14-1-3-16(4-2-14)27-12-18-11-17(27)13-28(18)22-25-19-7-10-31(29)20(19)21(26-22)24-15-5-8-30-9-6-15/h1-4,15,17-18H,5-13H2,(H,24,25,26).
What are the key properties of 2-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 443.55 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 25265176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).