6-(3-fluoro-4-pyridinyl)-2-[3-(2-methoxyanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylpyrimidin-4-one

C24H26FN5O2 — CID 25007845

IUPAC6-(3-fluoro-4-pyridinyl)-2-[3-(2-methoxyanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylpyrimidin-4-one
SMILESCOc1ccccc1NC1CC2CCC(C1)N2c1nc(-c2ccncc2F)cc(=O)n1C
InChIInChI=1S/C24H26FN5O2/c1-29-23(31)13-21(18-9-10-26-14-19(18)25)28-24(29)30-16-7-8-17(30)12-15(11-16)27-20-5-3-4-6-22(20)32-2/h3-6,9-10,13-17,27H,7-8,11-12H2,1-2H3
InChIKeyCTJXOCNHDMTTAQ-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.60
Rot. Bonds5

About 6-(3-fluoro-4-pyridinyl)-2-[3-(2-methoxyanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylpyrimidin-4-one

6-(3-fluoro-4-pyridinyl)-2-[3-(2-methoxyanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylpyrimidin-4-one (PubChem CID 25007845) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 6-(3-fluoro-4-pyridinyl)-2-[3-(2-methoxyanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-4-pyridinyl)-2-[3-(2-methoxyanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylpyrimidin-4-one
PubChem CID25007845
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name6-(3-fluoro-4-pyridinyl)-2-[3-(2-methoxyanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylpyrimidin-4-one
SMILESCOc1ccccc1NC1CC2CCC(C1)N2c1nc(-c2ccncc2F)cc(=O)n1C
InChIInChI=1S/C24H26FN5O2/c1-29-23(31)13-21(18-9-10-26-14-19(18)25)28-24(29)30-16-7-8-17(30)12-15(11-16)27-20-5-3-4-6-22(20)32-2/h3-6,9-10,13-17,27H,7-8,11-12H2,1-2H3
InChIKeyCTJXOCNHDMTTAQ-UHFFFAOYSA-N
XLogP3.60
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-pyridinyl)-2-[3-(2-methoxyanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylpyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-4-pyridinyl)-2-[3-(2-methoxyanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylpyrimidin-4-one (CID 25007845) is 6-(3-fluoro-4-pyridinyl)-2-[3-(2-methoxyanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-4-pyridinyl)-2-[3-(2-methoxyanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylpyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-4-pyridinyl)-2-[3-(2-methoxyanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylpyrimidin-4-one is COc1ccccc1NC1CC2CCC(C1)N2c1nc(-c2ccncc2F)cc(=O)n1C.
What is the InChIKey of 6-(3-fluoro-4-pyridinyl)-2-[3-(2-methoxyanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylpyrimidin-4-one?
The InChIKey is CTJXOCNHDMTTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-29-23(31)13-21(18-9-10-26-14-19(18)25)28-24(29)30-16-7-8-17(30)12-15(11-16)27-20-5-3-4-6-22(20)32-2/h3-6,9-10,13-17,27H,7-8,11-12H2,1-2H3.
What are the key properties of 6-(3-fluoro-4-pyridinyl)-2-[3-(2-methoxyanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylpyrimidin-4-one?
6-(3-fluoro-4-pyridinyl)-2-[3-(2-methoxyanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylpyrimidin-4-one has a molecular weight of 435.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-pyridinyl)-2-[3-(2-methoxyanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 25007845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).