5-fluoro-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

C24H23F2N5O — CID 157053442

IUPAC5-fluoro-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
SMILESCC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccoc2)c1F
InChIInChI=1S/C24H23F2N5O/c1-12-13-2-4-14(5-3-13)20(12)29-24-19(26)21(15-6-7-32-11-15)30-23(31-24)18-10-28-22-17(18)8-16(25)9-27-22/h6-14,20H,2-5H2,1H3,(H,27,28)(H,29,30,31)
InChIKeyADLRHAOONBYMLU-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.79
Rot. Bonds4

About 5-fluoro-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

5-fluoro-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 157053442) has the molecular formula C24H23F2N5O and a molecular weight of 435.48 g/mol. Its IUPAC name is 5-fluoro-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 Name5-fluoro-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 CID157053442
Molecular FormulaC24H23F2N5O
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name5-fluoro-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
SMILESCC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccoc2)c1F
InChIInChI=1S/C24H23F2N5O/c1-12-13-2-4-14(5-3-13)20(12)29-24-19(26)21(15-6-7-32-11-15)30-23(31-24)18-10-28-22-17(18)8-16(25)9-27-22/h6-14,20H,2-5H2,1H3,(H,27,28)(H,29,30,31)
InChIKeyADLRHAOONBYMLU-UHFFFAOYSA-N
XLogP5.79
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-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
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
6-(furan-3-yl)-2-(3H-imidazo[4,5-c]pyridin-3-yl)-N-((S)-1-phenylethyl)pyrimidin-4-amine
CID 44419493
N-((S)-1-(4-fluorophenyl)ethyl)-6-(furan-3-yl)-2-(3H-imidazo[4,5-c]pyridin-3-yl)pyrimidin-4-amine
CID 44419556
(2S)-2-[[6-(2-methylfuran-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]oxy]-2-phenylethanamine
CID 137646508
5-(2-amino-4-pyridinyl)-N-(furan-3-ylmethyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 166634739
1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid 3-(5-furan-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-benzylamide
CID 59362384
1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid 3-(5-furan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-benzylamide
CID 59362846
US10030016, Example 335
CID 68160769

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-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 5-fluoro-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 157053442) is 5-fluoro-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 5-fluoro-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 5-fluoro-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)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccoc2)c1F.
What is the InChIKey of 5-fluoro-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 ADLRHAOONBYMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O/c1-12-13-2-4-14(5-3-13)20(12)29-24-19(26)21(15-6-7-32-11-15)30-23(31-24)18-10-28-22-17(18)8-16(25)9-27-22/h6-14,20H,2-5H2,1H3,(H,27,28)(H,29,30,31).
What are the key properties of 5-fluoro-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?
5-fluoro-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 435.48 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-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 157053442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).