N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine

C20H23F2N5 — CID 167449348

IUPACN-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine
SMILESC/C(=C\Nc1ccc(F)cn1)c1ncc(F)c(NC2CC3CCC2CC3)n1
InChIInChI=1S/C20H23F2N5/c1-12(9-23-18-7-6-15(21)10-24-18)19-25-11-16(22)20(27-19)26-17-8-13-2-4-14(17)5-3-13/h6-7,9-11,13-14,17H,2-5,8H2,1H3,(H,23,24)(H,25,26,27)/b12-9+
InChIKeyURTKDCLMHRSXGA-FMIVXFBMSA-N
MW371.44 g/mol
LogP4.61
Rot. Bonds5

About N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine

N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine (PubChem CID 167449348) has the molecular formula C20H23F2N5 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine
PubChem CID167449348
Molecular FormulaC20H23F2N5
Molecular Weight371.44 g/mol
Exact Mass371.19
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine
SMILESC/C(=C\Nc1ccc(F)cn1)c1ncc(F)c(NC2CC3CCC2CC3)n1
InChIInChI=1S/C20H23F2N5/c1-12(9-23-18-7-6-15(21)10-24-18)19-25-11-16(22)20(27-19)26-17-8-13-2-4-14(17)5-3-13/h6-7,9-11,13-14,17H,2-5,8H2,1H3,(H,23,24)(H,25,26,27)/b12-9+
InChIKeyURTKDCLMHRSXGA-FMIVXFBMSA-N
XLogP4.61
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine with MolForge

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-2-chloro-5-fluoropyrimidin-4-amine
CID 79075583
N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine
CID 167449433
N-(3-bicyclo[3.1.0]hexanyl)-5-fluoropyridin-2-amine
CID 130791657
N-cyclopropyl-5-fluoropyridin-2-amine
CID 61313330
5-fluoro-N-(2-methylcyclopentyl)pyridin-2-amine
CID 63281306
1-N-(5-fluoro-2-pyridinyl)cyclopropane-1,2-diamine
CID 61312363
5-fluoro-N-(3,3,5,5-tetramethylcyclohexyl)pyridin-2-amine
CID 103967192
4-N-(5-fluoro-2-pyridinyl)cyclohexane-1,4-diamine
CID 62312959
N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-amine
CID 135218094
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,2-dimethylcyclobutan-1-ol
CID 114630356
(1S,2R,4S)-N-(4-fluorophenyl)bicyclo[2.2.1]heptan-2-amine
CID 124526652
N-(4-fluorophenyl)bicyclo[2.2.1]heptan-2-amine
CID 61310114

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine (CID 167449348) is N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine is C/C(=C\Nc1ccc(F)cn1)c1ncc(F)c(NC2CC3CCC2CC3)n1.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine?
The InChIKey is URTKDCLMHRSXGA-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H23F2N5/c1-12(9-23-18-7-6-15(21)10-24-18)19-25-11-16(22)20(27-19)26-17-8-13-2-4-14(17)5-3-13/h6-7,9-11,13-14,17H,2-5,8H2,1H3,(H,23,24)(H,25,26,27)/b12-9+.
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine?
N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine has a molecular weight of 371.44 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-en-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 167449348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).