2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine

C24H24FN5O — CID 159743618

IUPAC2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine
SMILESCC1C2CCC(CC2)C1Nc1cc(-c2ccoc2)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C24H24FN5O/c1-13-14-2-4-15(5-3-14)22(13)29-21-9-20(16-6-7-31-12-16)28-24(30-21)19-11-27-23-18(19)8-17(25)10-26-23/h6-15,22H,2-5H2,1H3,(H,26,27)(H,28,29,30)
InChIKeyAREWVUAVWPPGTR-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.66
Rot. Bonds4

About 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine

2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine (PubChem CID 159743618) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine
PubChem CID159743618
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine
SMILESCC1C2CCC(CC2)C1Nc1cc(-c2ccoc2)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C24H24FN5O/c1-13-14-2-4-15(5-3-14)22(13)29-21-9-20(16-6-7-31-12-16)28-24(30-21)19-11-27-23-18(19)8-17(25)10-26-23/h6-15,22H,2-5H2,1H3,(H,26,27)(H,28,29,30)
InChIKeyAREWVUAVWPPGTR-UHFFFAOYSA-N
XLogP5.66
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine with MolForge

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Related Compounds

5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine
CID 71581423
6-(2-Furyl)-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 11952665
4-ethyl-6-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 25165372
4-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206993
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145401999
US10987354, Example 3
CID 135136904
2-(furan-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
CID 3232600
5-(furan-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
CID 3233873
2-(furan-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]quinazolin-4-amine
CID 3235047
N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 3981341
N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 5164621
6-(furan-3-yl)-2-(3H-imidazo[4,5-c]pyridin-3-yl)-N-((S)-1-phenylethyl)pyrimidin-4-amine
CID 44419493

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine?
The IUPAC name of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine (CID 159743618) is 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine?
The canonical SMILES for 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1cc(-c2ccoc2)nc(-c2c[nH]c3ncc(F)cc23)n1.
What is the InChIKey of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine?
The InChIKey is AREWVUAVWPPGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O/c1-13-14-2-4-15(5-3-14)22(13)29-21-9-20(16-6-7-31-12-16)28-24(30-21)19-11-27-23-18(19)8-17(25)10-26-23/h6-15,22H,2-5H2,1H3,(H,26,27)(H,28,29,30).
What are the key properties of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine?
2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine has a molecular weight of 417.49 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine is sourced from PubChem (CID 159743618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).