N-(8-ethyl-6-bicyclo[3.2.1]octanyl)-5-fluoro-2-(7-fluoro-2H-indazol-3-yl)pyrimidin-4-amine

C21H23F2N5 — CID 130336754

IUPACN-(8-ethyl-6-bicyclo[3.2.1]octanyl)-5-fluoro-2-(7-fluoro-2H-indazol-3-yl)pyrimidin-4-amine
SMILESCCC1C2CCCC1C(Nc1nc(-c3[nH]nc4c(F)cccc34)ncc1F)C2
InChIInChI=1S/C21H23F2N5/c1-2-12-11-5-3-6-13(12)17(9-11)25-20-16(23)10-24-21(26-20)19-14-7-4-8-15(22)18(14)27-28-19/h4,7-8,10-13,17H,2-3,5-6,9H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyKPIIWMORKDISRH-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.92
Rot. Bonds4

About N-(8-ethyl-6-bicyclo[3.2.1]octanyl)-5-fluoro-2-(7-fluoro-2H-indazol-3-yl)pyrimidin-4-amine

N-(8-ethyl-6-bicyclo[3.2.1]octanyl)-5-fluoro-2-(7-fluoro-2H-indazol-3-yl)pyrimidin-4-amine (PubChem CID 130336754) has the molecular formula C21H23F2N5 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(8-ethyl-6-bicyclo[3.2.1]octanyl)-5-fluoro-2-(7-fluoro-2H-indazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(8-ethyl-6-bicyclo[3.2.1]octanyl)-5-fluoro-2-(7-fluoro-2H-indazol-3-yl)pyrimidin-4-amine
PubChem CID130336754
Molecular FormulaC21H23F2N5
Molecular Weight383.45 g/mol
Exact Mass383.19
IUPAC NameN-(8-ethyl-6-bicyclo[3.2.1]octanyl)-5-fluoro-2-(7-fluoro-2H-indazol-3-yl)pyrimidin-4-amine
SMILESCCC1C2CCCC1C(Nc1nc(-c3[nH]nc4c(F)cccc34)ncc1F)C2
InChIInChI=1S/C21H23F2N5/c1-2-12-11-5-3-6-13(12)17(9-11)25-20-16(23)10-24-21(26-20)19-14-7-4-8-15(22)18(14)27-28-19/h4,7-8,10-13,17H,2-3,5-6,9H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyKPIIWMORKDISRH-UHFFFAOYSA-N
XLogP4.92
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(8-ethyl-6-bicyclo[3.2.1]octanyl)-5-fluoro-2-(7-fluoro-2H-indazol-3-yl)pyrimidin-4-amine?
The IUPAC name of N-(8-ethyl-6-bicyclo[3.2.1]octanyl)-5-fluoro-2-(7-fluoro-2H-indazol-3-yl)pyrimidin-4-amine (CID 130336754) is N-(8-ethyl-6-bicyclo[3.2.1]octanyl)-5-fluoro-2-(7-fluoro-2H-indazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(8-ethyl-6-bicyclo[3.2.1]octanyl)-5-fluoro-2-(7-fluoro-2H-indazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for N-(8-ethyl-6-bicyclo[3.2.1]octanyl)-5-fluoro-2-(7-fluoro-2H-indazol-3-yl)pyrimidin-4-amine is CCC1C2CCCC1C(Nc1nc(-c3[nH]nc4c(F)cccc34)ncc1F)C2.
What is the InChIKey of N-(8-ethyl-6-bicyclo[3.2.1]octanyl)-5-fluoro-2-(7-fluoro-2H-indazol-3-yl)pyrimidin-4-amine?
The InChIKey is KPIIWMORKDISRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5/c1-2-12-11-5-3-6-13(12)17(9-11)25-20-16(23)10-24-21(26-20)19-14-7-4-8-15(22)18(14)27-28-19/h4,7-8,10-13,17H,2-3,5-6,9H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of N-(8-ethyl-6-bicyclo[3.2.1]octanyl)-5-fluoro-2-(7-fluoro-2H-indazol-3-yl)pyrimidin-4-amine?
N-(8-ethyl-6-bicyclo[3.2.1]octanyl)-5-fluoro-2-(7-fluoro-2H-indazol-3-yl)pyrimidin-4-amine has a molecular weight of 383.45 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-ethyl-6-bicyclo[3.2.1]octanyl)-5-fluoro-2-(7-fluoro-2H-indazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 130336754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).