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

C22H21F2N7O — CID 118728825

IUPAC5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine
SMILESCc1nnc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
InChIInChI=1S/C22H21F2N7O/c1-10-30-31-22(32-10)17-11-2-4-12(5-3-11)18(17)28-21-16(24)9-27-20(29-21)15-8-26-19-14(15)6-13(23)7-25-19/h6-9,11-12,17-18H,2-5H2,1H3,(H,25,26)(H,27,28,29)/t11?,12?,17-,18-/m0/s1
InChIKeyWIMOLDAKNKMBFB-DFYNNNJYSA-N
MW437.45 g/mol
LogP4.37
Rot. Bonds4

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

5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine (PubChem CID 118728825) has the molecular formula C22H21F2N7O and a molecular weight of 437.45 g/mol. Its IUPAC name is 5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-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)-N-[(2S,3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine
PubChem CID118728825
Molecular FormulaC22H21F2N7O
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine
SMILESCc1nnc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
InChIInChI=1S/C22H21F2N7O/c1-10-30-31-22(32-10)17-11-2-4-12(5-3-11)18(17)28-21-16(24)9-27-20(29-21)15-8-26-19-14(15)6-13(23)7-25-19/h6-9,11-12,17-18H,2-5H2,1H3,(H,25,26)(H,27,28,29)/t11?,12?,17-,18-/m0/s1
InChIKeyWIMOLDAKNKMBFB-DFYNNNJYSA-N
XLogP4.37
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-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)-N-[(2S,3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine (CID 118728825) is 5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-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)-N-[(2S,3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-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)-N-[(2S,3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine is Cc1nnc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1.
What is the InChIKey of 5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine?
The InChIKey is WIMOLDAKNKMBFB-DFYNNNJYSA-N. The full InChI is InChI=1S/C22H21F2N7O/c1-10-30-31-22(32-10)17-11-2-4-12(5-3-11)18(17)28-21-16(24)9-27-20(29-21)15-8-26-19-14(15)6-13(23)7-25-19/h6-9,11-12,17-18H,2-5H2,1H3,(H,25,26)(H,27,28,29)/t11?,12?,17-,18-/m0/s1.
What are the key properties of 5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine?
5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine has a molecular weight of 437.45 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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)-N-[(2S,3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine is sourced from PubChem (CID 118728825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).