3-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(5-fluoro-2-pyridinyl)thieno[3,2-d]pyrimidin-4-one

C25H22ClFN4O2S — CID 24969413

IUPAC3-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(5-fluoro-2-pyridinyl)thieno[3,2-d]pyrimidin-4-one
SMILESCN1C2CCC1CC(Oc1ccc(-n3cnc4cc(-c5ccc(F)cn5)sc4c3=O)cc1Cl)C2
InChIInChI=1S/C25H22ClFN4O2S/c1-30-15-3-4-16(30)9-18(8-15)33-22-7-5-17(10-19(22)26)31-13-29-21-11-23(34-24(21)25(31)32)20-6-2-14(27)12-28-20/h2,5-7,10-13,15-16,18H,3-4,8-9H2,1H3
InChIKeyWHCXEPSMHPPJBN-UHFFFAOYSA-N
MW497.00 g/mol
LogP5.31
Rot. Bonds4

About 3-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(5-fluoro-2-pyridinyl)thieno[3,2-d]pyrimidin-4-one

3-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(5-fluoro-2-pyridinyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 24969413) has the molecular formula C25H22ClFN4O2S and a molecular weight of 497.00 g/mol. Its IUPAC name is 3-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(5-fluoro-2-pyridinyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(5-fluoro-2-pyridinyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID24969413
Molecular FormulaC25H22ClFN4O2S
Molecular Weight497.00 g/mol
Exact Mass496.11
IUPAC Name3-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(5-fluoro-2-pyridinyl)thieno[3,2-d]pyrimidin-4-one
SMILESCN1C2CCC1CC(Oc1ccc(-n3cnc4cc(-c5ccc(F)cn5)sc4c3=O)cc1Cl)C2
InChIInChI=1S/C25H22ClFN4O2S/c1-30-15-3-4-16(30)9-18(8-15)33-22-7-5-17(10-19(22)26)31-13-29-21-11-23(34-24(21)25(31)32)20-6-2-14(27)12-28-20/h2,5-7,10-13,15-16,18H,3-4,8-9H2,1H3
InChIKeyWHCXEPSMHPPJBN-UHFFFAOYSA-N
XLogP5.31
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(5-fluoro-2-pyridinyl)thieno[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(5-fluoro-2-pyridinyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(5-fluoro-2-pyridinyl)thieno[3,2-d]pyrimidin-4-one (CID 24969413) is 3-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(5-fluoro-2-pyridinyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(5-fluoro-2-pyridinyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(5-fluoro-2-pyridinyl)thieno[3,2-d]pyrimidin-4-one is CN1C2CCC1CC(Oc1ccc(-n3cnc4cc(-c5ccc(F)cn5)sc4c3=O)cc1Cl)C2.
What is the InChIKey of 3-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(5-fluoro-2-pyridinyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is WHCXEPSMHPPJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O2S/c1-30-15-3-4-16(30)9-18(8-15)33-22-7-5-17(10-19(22)26)31-13-29-21-11-23(34-24(21)25(31)32)20-6-2-14(27)12-28-20/h2,5-7,10-13,15-16,18H,3-4,8-9H2,1H3.
What are the key properties of 3-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(5-fluoro-2-pyridinyl)thieno[3,2-d]pyrimidin-4-one?
3-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(5-fluoro-2-pyridinyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 497.00 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(5-fluoro-2-pyridinyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 24969413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).