5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine

C28H27FN6O — CID 159146693

IUPAC5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESCC1C2CCC(CC2)C1Cc1cc(-c2ccc(-n3cccc3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1
InChIInChI=1S/C28H27FN6O/c1-16-17-4-6-18(7-5-17)21(16)13-20-14-23(24-8-9-25(36-24)35-10-2-3-11-35)32-28(31-20)26-22-12-19(29)15-30-27(22)34-33-26/h2-3,8-12,14-18,21H,4-7,13H2,1H3,(H,30,33,34)
InChIKeyUYCDZHPRTTZNJC-UHFFFAOYSA-N
MW482.56 g/mol
LogP6.22
Rot. Bonds5

About 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine

5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 159146693) has the molecular formula C28H27FN6O and a molecular weight of 482.56 g/mol. Its IUPAC name is 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID159146693
Molecular FormulaC28H27FN6O
Molecular Weight482.56 g/mol
Exact Mass482.22
IUPAC Name5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESCC1C2CCC(CC2)C1Cc1cc(-c2ccc(-n3cccc3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1
InChIInChI=1S/C28H27FN6O/c1-16-17-4-6-18(7-5-17)21(16)13-20-14-23(24-8-9-25(36-24)35-10-2-3-11-35)32-28(31-20)26-22-12-19(29)15-30-27(22)34-33-26/h2-3,8-12,14-18,21H,4-7,13H2,1H3,(H,30,33,34)
InChIKeyUYCDZHPRTTZNJC-UHFFFAOYSA-N
XLogP6.22
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine (CID 159146693) is 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine is CC1C2CCC(CC2)C1Cc1cc(-c2ccc(-n3cccc3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.
What is the InChIKey of 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is UYCDZHPRTTZNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O/c1-16-17-4-6-18(7-5-17)21(16)13-20-14-23(24-8-9-25(36-24)35-10-2-3-11-35)32-28(31-20)26-22-12-19(29)15-30-27(22)34-33-26/h2-3,8-12,14-18,21H,4-7,13H2,1H3,(H,30,33,34).
What are the key properties of 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?
5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 482.56 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 159146693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).